W9A

(1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol

Created:	2020-10-01
Last modified:	2021-06-02

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1 entries where W9A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	6

2D diagram of W9A

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Chemical Component Summary
Name	(1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
Systematic Name (OpenEye OEToolkits)	(1~{R})-3-azanyl-1-[4-fluoranyl-3-(2-propylpentoxy)phenyl]propan-1-ol
Formula	C₁₇ H₂₈ F N O₂
Molecular Weight	297.408
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(c1ccc(F)c(OCC(CCC)CCC)c1)O)CN
SMILES	CACTVS	3.385	CCCC(CCC)COc1cc(ccc1F)[CH](O)CCN
SMILES	OpenEye OEToolkits	2.0.7	CCCC(CCC)COc1cc(ccc1F)C(CCN)O
Canonical SMILES	CACTVS	3.385	CCCC(CCC)COc1cc(ccc1F)[C@H](O)CCN
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC(CCC)COc1cc(ccc1F)[C@@H](CCN)O
InChI	InChI	1.03	InChI=1S/C17H28FNO2/c1-3-5-13(6-4-2)12-21-17-11-14(7-8-15(17)18)16(20)9-10-19/h7-8,11,13,16,20H,3-6,9-10,12,19H2,1-2H3/t16-/m1/s1
InChIKey	InChI	1.03	WDYVEMOTVIKKNU-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	155920505

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