3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid

C17H16ClFN2O3 — CID 143624740

IUPAC3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid
SMILESCc1c(Cl)cccc1NCC(=O)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H16ClFN2O3/c1-10-13(18)3-2-4-15(10)20-9-16(22)21-8-12-7-11(17(23)24)5-6-14(12)19/h2-7,20H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyCNAIXJLHJPCJMN-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.21
Rot. Bonds6

About 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid

3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid (PubChem CID 143624740) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid
PubChem CID143624740
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid
SMILESCc1c(Cl)cccc1NCC(=O)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H16ClFN2O3/c1-10-13(18)3-2-4-15(10)20-9-16(22)21-8-12-7-11(17(23)24)5-6-14(12)19/h2-7,20H,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyCNAIXJLHJPCJMN-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-methylanilino)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 29451919
3-[(3-chloro-2-methylanilino)methyl]-4-fluorobenzamide
CID 28572210
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
2-(3-chloro-2-methylanilino)-N-(2-fluorophenyl)acetamide
CID 9099260
N-[(2-chlorophenyl)methyl]-2-(2,3-dimethylanilino)acetamide
CID 26416416
2-(3-chloro-2-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 9099221
2-(3-chloro-2-methylanilino)-N-(furan-2-ylmethyl)acetamide
CID 31666412
N-(3-chloro-2-methylphenyl)-2-(2-fluoroanilino)acetamide
CID 2604427
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452793
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-[(3-chloro-2-methylanilino)methyl]-3-fluorobenzamide
CID 28572208

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid (CID 143624740) is 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid is Cc1c(Cl)cccc1NCC(=O)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid?
The InChIKey is CNAIXJLHJPCJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-10-13(18)3-2-4-15(10)20-9-16(22)21-8-12-7-11(17(23)24)5-6-14(12)19/h2-7,20H,8-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid?
3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid has a molecular weight of 350.78 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 143624740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).