(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine

C16H16F3NO — CID 171240516

IUPAC(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCc1cccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C16H16F3NO/c1-10-4-3-5-14(11(10)2)15(20)12-6-8-13(9-7-12)21-16(17,18)19/h3-9,15H,20H2,1-2H3/t15-/m0/s1
InChIKeyCUDVMTUZAOOKQL-HNNXBMFYSA-N
MW295.30 g/mol
LogP4.25
Rot. Bonds3

About (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine

(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171240516) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171240516
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCc1cccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C16H16F3NO/c1-10-4-3-5-14(11(10)2)15(20)12-6-8-13(9-7-12)21-16(17,18)19/h3-9,15H,20H2,1-2H3/t15-/m0/s1
InChIKeyCUDVMTUZAOOKQL-HNNXBMFYSA-N
XLogP4.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
(S)-(4-methylnaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242636
(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171244237
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240227
(R)-(4-chloro-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171250333
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242801
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436

Frequently Asked Questions

What is the IUPAC name of (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine (CID 171240516) is (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine is Cc1cccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is CUDVMTUZAOOKQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-10-4-3-5-14(11(10)2)15(20)12-6-8-13(9-7-12)21-16(17,18)19/h3-9,15H,20H2,1-2H3/t15-/m0/s1.
What are the key properties of (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 295.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171240516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).