3-[amino-(3-fluorophenyl)methyl]benzoic acid

C14H12FNO2 — CID 116938725

IUPAC3-[amino-(3-fluorophenyl)methyl]benzoic acid
SMILESNC(c1cccc(F)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12FNO2/c15-12-6-2-4-10(8-12)13(16)9-3-1-5-11(7-9)14(17)18/h1-8,13H,16H2,(H,17,18)
InChIKeyCONVSEZKCGMLLE-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.57
Rot. Bonds3

About 3-[amino-(3-fluorophenyl)methyl]benzoic acid

3-[amino-(3-fluorophenyl)methyl]benzoic acid (PubChem CID 116938725) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-[amino-(3-fluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[amino-(3-fluorophenyl)methyl]benzoic acid
PubChem CID116938725
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name3-[amino-(3-fluorophenyl)methyl]benzoic acid
SMILESNC(c1cccc(F)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12FNO2/c15-12-6-2-4-10(8-12)13(16)9-3-1-5-11(7-9)14(17)18/h1-8,13H,16H2,(H,17,18)
InChIKeyCONVSEZKCGMLLE-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[amino-(3,4-difluorophenyl)methyl]benzoic acid
CID 116938711
3-[amino-(2,5-difluorophenyl)methyl]benzoic acid
CID 116938710
3-[amino(1H-pyrrol-3-yl)methyl]benzoic acid
CID 116938715
diphenylmethanamine;3-hydroxybenzoic acid
CID 3075100
benzoic acid;diphenylmethanamine
CID 3075109
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[1,2-bis(3-fluorophenyl)ethoxycarbonyl]benzoic acid
CID 69410777

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(3-fluorophenyl)methyl]benzoic acid?
The IUPAC name of 3-[amino-(3-fluorophenyl)methyl]benzoic acid (CID 116938725) is 3-[amino-(3-fluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[amino-(3-fluorophenyl)methyl]benzoic acid?
The canonical SMILES for 3-[amino-(3-fluorophenyl)methyl]benzoic acid is NC(c1cccc(F)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[amino-(3-fluorophenyl)methyl]benzoic acid?
The InChIKey is CONVSEZKCGMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c15-12-6-2-4-10(8-12)13(16)9-3-1-5-11(7-9)14(17)18/h1-8,13H,16H2,(H,17,18).
What are the key properties of 3-[amino-(3-fluorophenyl)methyl]benzoic acid?
3-[amino-(3-fluorophenyl)methyl]benzoic acid has a molecular weight of 245.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(3-fluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 116938725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).