4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid

C14H11ClFNO2 — CID 55049785

IUPAC4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C14H11ClFNO2/c15-12-7-11(16)5-6-13(12)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyYSVBIKLPGUFJEL-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.79
Rot. Bonds4

About 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid

4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid (PubChem CID 55049785) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
PubChem CID55049785
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C14H11ClFNO2/c15-12-7-11(16)5-6-13(12)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyYSVBIKLPGUFJEL-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

4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 29079789
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid?
The IUPAC name of 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid (CID 55049785) is 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid?
The InChIKey is YSVBIKLPGUFJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-12-7-11(16)5-6-13(12)17-8-9-1-3-10(4-2-9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid?
4-[(2-chloro-4-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 4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 55049785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).