4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid

C10H9F2NO3 — CID 103513243

IUPAC4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(F)F)ccc1C(=O)O
InChIInChI=1S/C10H9F2NO3/c1-5-4-6(13-9(14)8(11)12)2-3-7(5)10(15)16/h2-4,8H,1H3,(H,13,14)(H,15,16)
InChIKeyDZIRTDIVAFKFMC-UHFFFAOYSA-N
MW229.18 g/mol
LogP1.90
Rot. Bonds3

About 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid

4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid (PubChem CID 103513243) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
PubChem CID103513243
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C(F)F)ccc1C(=O)O
InChIInChI=1S/C10H9F2NO3/c1-5-4-6(13-9(14)8(11)12)2-3-7(5)10(15)16/h2-4,8H,1H3,(H,13,14)(H,15,16)
InChIKeyDZIRTDIVAFKFMC-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

5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
CID 103869544
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid
CID 114145069
4-[(2,2-difluoroacetyl)amino]benzoic acid
CID 103513089
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 115298490
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
2-methyl-4-(2-methylpropanoylamino)benzoate
CID 22303277

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid (CID 103513243) is 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
The InChIKey is DZIRTDIVAFKFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c1-5-4-6(13-9(14)8(11)12)2-3-7(5)10(15)16/h2-4,8H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid?
4-[(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 4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 103513243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).