3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid

C14H11F2NO2 — CID 62710952

IUPAC3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C14H11F2NO2/c15-11-4-1-9(2-5-11)8-17-13-6-3-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyRZUHGDKPRQFOAU-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.28
Rot. Bonds4

About 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid

3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid (PubChem CID 62710952) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
PubChem CID62710952
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C14H11F2NO2/c15-11-4-1-9(2-5-11)8-17-13-6-3-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19)
InChIKeyRZUHGDKPRQFOAU-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methylamino]-3-fluorobenzoic acid
CID 135241241
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 28879321
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid (CID 62710952) is 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid?
The InChIKey is RZUHGDKPRQFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c15-11-4-1-9(2-5-11)8-17-13-6-3-10(14(18)19)7-12(13)16/h1-7,17H,8H2,(H,18,19).
What are the key properties of 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid?
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid has a molecular weight of 263.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 62710952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).