3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid

C17H16FNO2 — CID 79969560

IUPAC3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2ccc(C3CC3)cc2)c1
InChIInChI=1S/C17H16FNO2/c18-15-8-7-14(17(20)21)9-16(15)19-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,19H,5-6,10H2,(H,20,21)
InChIKeyZTTAEMDYIKGBHE-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.01
Rot. Bonds5

About 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid

3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid (PubChem CID 79969560) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
PubChem CID79969560
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2ccc(C3CC3)cc2)c1
InChIInChI=1S/C17H16FNO2/c18-15-8-7-14(17(20)21)9-16(15)19-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,19H,5-6,10H2,(H,20,21)
InChIKeyZTTAEMDYIKGBHE-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
5-bromo-N-[(4-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979064
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-fluoro-3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzoic acid
CID 64829970

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid (CID 79969560) is 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NCc2ccc(C3CC3)cc2)c1.
What is the InChIKey of 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid?
The InChIKey is ZTTAEMDYIKGBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-15-8-7-14(17(20)21)9-16(15)19-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,19H,5-6,10H2,(H,20,21).
What are the key properties of 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid?
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 79969560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).