3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid

C14H11ClFNO2 — CID 82536296

IUPAC3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid
SMILESCc1ccc(Cl)cc1Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H11ClFNO2/c1-8-2-4-10(15)7-12(8)17-13-6-9(14(18)19)3-5-11(13)16/h2-7,17H,1H3,(H,18,19)
InChIKeyLVZIXELUBJRFAE-UHFFFAOYSA-N
MW279.70 g/mol
LogP4.23
Rot. Bonds3

About 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid

3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid (PubChem CID 82536296) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid
PubChem CID82536296
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid
SMILESCc1ccc(Cl)cc1Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H11ClFNO2/c1-8-2-4-10(15)7-12(8)17-13-6-9(14(18)19)3-5-11(13)16/h2-7,17H,1H3,(H,18,19)
InChIKeyLVZIXELUBJRFAE-UHFFFAOYSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
4-[(5-chloro-2-methylphenyl)carbamoyl]benzoic acid
CID 43386540
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[(2-fluoro-5-methylbenzoyl)amino]-4-methylbenzoic acid
CID 62514248
3-[(3-bromo-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 81457052
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid
CID 110452955
3-bromo-4-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 78851015

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid?
The IUPAC name of 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid (CID 82536296) is 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid is Cc1ccc(Cl)cc1Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid?
The InChIKey is LVZIXELUBJRFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c1-8-2-4-10(15)7-12(8)17-13-6-9(14(18)19)3-5-11(13)16/h2-7,17H,1H3,(H,18,19).
What are the key properties of 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid?
3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid has a molecular weight of 279.70 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid is sourced from PubChem (CID 82536296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).