3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid

C14H11ClFNO2 — CID 103236447

IUPAC3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H11ClFNO2/c15-11-5-2-6-12(13(11)16)17-8-9-3-1-4-10(7-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyJBAVWJILIGJLSH-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.79
Rot. Bonds4

About 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid

3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid (PubChem CID 103236447) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
PubChem CID103236447
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H11ClFNO2/c15-11-5-2-6-12(13(11)16)17-8-9-3-1-4-10(7-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyJBAVWJILIGJLSH-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(2-carbamoyl-3-fluoroanilino)methyl]benzoic acid
CID 79515578
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
2-[2-[(3-chloro-2-fluoroanilino)methyl]phenyl]acetic acid
CID 115461558
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid?
The IUPAC name of 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid (CID 103236447) is 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid is O=C(O)c1cccc(CNc2cccc(Cl)c2F)c1.
What is the InChIKey of 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid?
The InChIKey is JBAVWJILIGJLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-11-5-2-6-12(13(11)16)17-8-9-3-1-4-10(7-9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid?
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid has a molecular weight of 279.70 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 103236447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).