(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine

C16H16F3NO2 — CID 171244237

IUPAC(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCOc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H16F3NO2/c1-10-9-13(21-2)7-8-14(10)15(20)11-3-5-12(6-4-11)22-16(17,18)19/h3-9,15H,20H2,1-2H3/t15-/m0/s1
InChIKeyQPFGCHKBIZILTE-HNNXBMFYSA-N
MW311.30 g/mol
LogP3.95
Rot. Bonds4

About (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine

(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171244237) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171244237
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCOc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H16F3NO2/c1-10-9-13(21-2)7-8-14(10)15(20)11-3-5-12(6-4-11)22-16(17,18)19/h3-9,15H,20H2,1-2H3/t15-/m0/s1
InChIKeyQPFGCHKBIZILTE-HNNXBMFYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239584
(R)-(4-chloro-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171250333
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289
(S)-(6-methoxynaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239323
(S)-(5-methoxy-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239459
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
(3-bromo-4-methylphenyl)-(4-methoxy-2-methylphenyl)methanamine
CID 81472440
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240516
(S)-(4-methylnaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242636
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436

Frequently Asked Questions

What is the IUPAC name of (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine (CID 171244237) is (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine is COc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(C)c1.
What is the InChIKey of (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is QPFGCHKBIZILTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-10-9-13(21-2)7-8-14(10)15(20)11-3-5-12(6-4-11)22-16(17,18)19/h3-9,15H,20H2,1-2H3/t15-/m0/s1.
What are the key properties of (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 311.30 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171244237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).