5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid

C10H9F2NO3 — CID 103513291

IUPAC5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(F)F)cc1C(=O)O
InChIInChI=1S/C10H9F2NO3/c1-5-2-3-6(4-7(5)10(15)16)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)(H,15,16)
InChIKeyUWKNURVTAFESMO-UHFFFAOYSA-N
MW229.18 g/mol
LogP1.90
Rot. Bonds3

About 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid

5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid (PubChem CID 103513291) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
PubChem CID103513291
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(F)F)cc1C(=O)O
InChIInChI=1S/C10H9F2NO3/c1-5-2-3-6(4-7(5)10(15)16)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)(H,15,16)
InChIKeyUWKNURVTAFESMO-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
5-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 63652796
5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
N-[3-(dimethylamino)-4-methylphenyl]-2,2-difluoroacetamide
CID 103515923
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
CID 65291238
5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012
2-methyl-5-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120688109

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid (CID 103513291) is 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C(F)F)cc1C(=O)O.
What is the InChIKey of 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
The InChIKey is UWKNURVTAFESMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-5-2-3-6(4-7(5)10(15)16)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid has a molecular weight of 229.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 103513291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).