4-(benzylamino)-3-fluorobenzoic acid

C14H12FNO2 — CID 62711973

IUPAC4-(benzylamino)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)c(F)c1
InChIInChI=1S/C14H12FNO2/c15-12-8-11(14(17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeyBDWCCOMAYCXGMN-UHFFFAOYSA-N
MW245.25 g/mol
LogP3.14
Rot. Bonds4

About 4-(benzylamino)-3-fluorobenzoic acid

4-(benzylamino)-3-fluorobenzoic acid (PubChem CID 62711973) has the molecular formula C14H12FNO2 and a molecular weight of 245.25 g/mol. Its IUPAC name is 4-(benzylamino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(benzylamino)-3-fluorobenzoic acid
PubChem CID62711973
Molecular FormulaC14H12FNO2
Molecular Weight245.25 g/mol
Exact Mass245.09
IUPAC Name4-(benzylamino)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)c(F)c1
InChIInChI=1S/C14H12FNO2/c15-12-8-11(14(17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeyBDWCCOMAYCXGMN-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid
CID 135241241
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
3-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
3-fluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 62711146
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-fluorobenzoic acid
CID 69197464
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-fluorobenzoic acid?
The IUPAC name of 4-(benzylamino)-3-fluorobenzoic acid (CID 62711973) is 4-(benzylamino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(benzylamino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(benzylamino)-3-fluorobenzoic acid is O=C(O)c1ccc(NCc2ccccc2)c(F)c1.
What is the InChIKey of 4-(benzylamino)-3-fluorobenzoic acid?
The InChIKey is BDWCCOMAYCXGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2/c15-12-8-11(14(17)18)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-(benzylamino)-3-fluorobenzoic acid?
4-(benzylamino)-3-fluorobenzoic acid has a molecular weight of 245.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-fluorobenzoic acid is sourced from PubChem (CID 62711973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).