(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C22H21ClF3NO3 — CID 171243977

IUPAC(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C22H20F3NO3.ClH/c1-27-19-12-9-17(13-20(19)28-14-15-5-3-2-4-6-15)21(26)16-7-10-18(11-8-16)29-22(23,24)25;/h2-13,21H,14,26H2,1H3;1H/t21-;/m0./s1
InChIKeyWCZIJVCBMIWAMN-BOXHHOBZSA-N
MW439.86 g/mol
LogP5.64
Rot. Bonds7

About (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171243977) has the molecular formula C22H21ClF3NO3 and a molecular weight of 439.86 g/mol. Its IUPAC name is (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171243977
Molecular FormulaC22H21ClF3NO3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C22H20F3NO3.ClH/c1-27-19-12-9-17(13-20(19)28-14-15-5-3-2-4-6-15)21(26)16-7-10-18(11-8-16)29-22(23,24)25;/h2-13,21H,14,26H2,1H3;1H/t21-;/m0./s1
InChIKeyWCZIJVCBMIWAMN-BOXHHOBZSA-N
XLogP5.64
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
(1R)-2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 66512512
(S)-(4-methoxy-3-phenylmethoxyphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171213015
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171212981
(R)-(4-methoxy-3-phenylmethoxyphenyl)-thiophen-3-ylmethanamine
CID 171232632
(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248315
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
(1R)-3-fluoro-1-(4-methoxy-3-phenylmethoxyphenyl)propan-1-amine
CID 171213002
(1R)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214534
(1S)-4,4,4-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171234164
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171212991

Frequently Asked Questions

What is the IUPAC name of (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171243977) is (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is COc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)cc1OCc1ccccc1.Cl.
What is the InChIKey of (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is WCZIJVCBMIWAMN-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H20F3NO3.ClH/c1-27-19-12-9-17(13-20(19)28-14-15-5-3-2-4-6-15)21(26)16-7-10-18(11-8-16)29-22(23,24)25;/h2-13,21H,14,26H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 439.86 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-methoxy-3-phenylmethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171243977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).