2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride

C15H15ClFNO2 — CID 17158189

IUPAC2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1CNCc1ccc(F)cc1
InChIInChI=1S/C15H14FNO2.ClH/c16-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H
InChIKeyXQTPRLLLTZBJPB-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.24
Rot. Bonds5

About 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride

2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17158189) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17158189
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Name2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1CNCc1ccc(F)cc1
InChIInChI=1S/C15H14FNO2.ClH/c16-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H
InChIKeyXQTPRLLLTZBJPB-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,4-difluorophenyl)methylamino]methyl]benzoic acid
CID 103248413
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
[2-[[(4-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 110906091
2-[(benzylamino)methyl]benzamide
CID 22341819
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
1-(4-fluorophenyl)-N-(naphthalen-1-ylmethyl)methanamine;hydrochloride
CID 17289839
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
2-[(4-fluorophenyl)methylsulfamoyl]benzoic acid
CID 110823533

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride (CID 17158189) is 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1CNCc1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is XQTPRLLLTZBJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2.ClH/c16-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)15(18)19;/h1-8,17H,9-10H2,(H,18,19);1H.
What are the key properties of 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride?
2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 295.74 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17158189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).