54Z

1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine

Created:	2015-07-26
Last modified:	2016-07-27

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1 entries where 54Z is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	6

2D diagram of 54Z

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Chemical Component Summary
Name	1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
Systematic Name (OpenEye OEToolkits)	[3-chloranyl-4-(trifluoromethyloxy)phenyl]methanamine
Formula	C₈ H₇ Cl F₃ N O
Molecular Weight	225.595
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)cc(ccc1OC(F)(F)F)CN
SMILES	CACTVS	3.385	NCc1ccc(OC(F)(F)F)c(Cl)c1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN)Cl)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	NCc1ccc(OC(F)(F)F)c(Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN)Cl)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2
InChIKey	InChI	1.03	OVFDZNSGNUXERC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	53414455

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.