2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride

C15H13ClF3NO3 — CID 171246757

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C15H12F3NO3.ClH/c16-15(17,18)22-10-7-5-9(6-8-10)13(19)11-3-1-2-4-12(11)14(20)21;/h1-8,13H,19H2,(H,20,21);1H/t13-;/m1./s1
InChIKeyGXBKDNJMVRHUSH-BTQNPOSSSA-N
MW347.72 g/mol
LogP3.75
Rot. Bonds4

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride (PubChem CID 171246757) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride
PubChem CID171246757
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)O
InChIInChI=1S/C15H12F3NO3.ClH/c16-15(17,18)22-10-7-5-9(6-8-10)13(19)11-3-1-2-4-12(11)14(20)21;/h1-8,13H,19H2,(H,20,21);1H/t13-;/m1./s1
InChIKeyGXBKDNJMVRHUSH-BTQNPOSSSA-N
XLogP3.75
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
CID 171258148
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240516
(S)-(4-methylnaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242636
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240227
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(S)-[2-chloro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242801

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride (CID 171246757) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride is Cl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride?
The InChIKey is GXBKDNJMVRHUSH-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H12F3NO3.ClH/c16-15(17,18)22-10-7-5-9(6-8-10)13(19)11-3-1-2-4-12(11)14(20)21;/h1-8,13H,19H2,(H,20,21);1H/t13-;/m1./s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride has a molecular weight of 347.72 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171246757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).