2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid

C11H12F2N2O3 — CID 113303927

IUPAC2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)NCC(F)F)c1C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6-3-2-4-7(9(6)10(16)17)15-11(18)14-5-8(12)13/h2-4,8H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyXXRNBJQYJLKJCP-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.08
Rot. Bonds4

About 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid

2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid (PubChem CID 113303927) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
PubChem CID113303927
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)NCC(F)F)c1C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6-3-2-4-7(9(6)10(16)17)15-11(18)14-5-8(12)13/h2-4,8H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyXXRNBJQYJLKJCP-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
2-acetamido-6-methylbenzoic acid
CID 2801400
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517637
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
1-(2-bromo-3-chlorophenyl)-3-(2,2-difluoroethyl)urea
CID 99834350
2-[(2-fluoro-6-hydroxybenzoyl)amino]-6-methylbenzoic acid
CID 107013606
2-bromo-N-(2,2-difluoroethyl)-6-methylbenzamide
CID 130774849
2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
CID 65231525
2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216351
2-(ethylamino)-6-methylbenzoic acid
CID 13478134

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid (CID 113303927) is 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid is Cc1cccc(NC(=O)NCC(F)F)c1C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid?
The InChIKey is XXRNBJQYJLKJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-6-3-2-4-7(9(6)10(16)17)15-11(18)14-5-8(12)13/h2-4,8H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid?
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid has a molecular weight of 258.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid is sourced from PubChem (CID 113303927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).