3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid

C11H12F2N2O3 — CID 115408111

IUPAC3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)NCC(F)F)cccc1C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6-7(10(16)17)3-2-4-8(6)15-11(18)14-5-9(12)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyXNWQLGIQSGJJNR-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.08
Rot. Bonds4

About 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid

3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 115408111) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
PubChem CID115408111
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)NCC(F)F)cccc1C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6-7(10(16)17)3-2-4-8(6)15-11(18)14-5-9(12)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyXNWQLGIQSGJJNR-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-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
CID 113465132
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid (CID 115408111) is 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid is Cc1c(NC(=O)NCC(F)F)cccc1C(=O)O.
What is the InChIKey of 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is XNWQLGIQSGJJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-6-7(10(16)17)3-2-4-8(6)15-11(18)14-5-9(12)13/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid?
3-(2,2-difluoroethylcarbamoylamino)-2-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 3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 115408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).