3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride

C16H15ClF3NO2 — CID 67186153

IUPAC3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H14F3NO2.ClH/c17-16(18,19)14-6-4-11(5-7-14)9-20-10-12-2-1-3-13(8-12)15(21)22;/h1-8,20H,9-10H2,(H,21,22);1H
InChIKeyNCOSQXHQEMUYPZ-UHFFFAOYSA-N
MW345.75 g/mol
LogP4.12
Rot. Bonds5

About 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride

3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 67186153) has the molecular formula C16H15ClF3NO2 and a molecular weight of 345.75 g/mol. Its IUPAC name is 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID67186153
Molecular FormulaC16H15ClF3NO2
Molecular Weight345.75 g/mol
Exact Mass345.07
IUPAC Name3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H14F3NO2.ClH/c17-16(18,19)14-6-4-11(5-7-14)9-20-10-12-2-1-3-13(8-12)15(21)22;/h1-8,20H,9-10H2,(H,21,22);1H
InChIKeyNCOSQXHQEMUYPZ-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
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N-[(3-bromophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60700066
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
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3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[[[2-formyl-4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
CID 178053092
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
[[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylamino] 2,2-dimethylpropanoate
CID 174616712
3-[[[3-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-yl]amino]methyl]benzoic acid
CID 122034232
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride (CID 67186153) is 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(CNCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is NCOSQXHQEMUYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2.ClH/c17-16(18,19)14-6-4-11(5-7-14)9-20-10-12-2-1-3-13(8-12)15(21)22;/h1-8,20H,9-10H2,(H,21,22);1H.
What are the key properties of 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride?
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 345.75 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 67186153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).