4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid

C12H14F2N2O3 — CID 113303891

IUPAC4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)NCC(F)F
InChIInChI=1S/C12H14F2N2O3/c13-10(14)7-16-12(19)15-6-5-8-1-3-9(4-2-8)11(17)18/h1-4,10H,5-7H2,(H,17,18)(H2,15,16,19)
InChIKeyQPJMAJLRUXWMGQ-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.49
Rot. Bonds6

About 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid

4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid (PubChem CID 113303891) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
PubChem CID113303891
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)NCC(F)F
InChIInChI=1S/C12H14F2N2O3/c13-10(14)7-16-12(19)15-6-5-8-1-3-9(4-2-8)11(17)18/h1-4,10H,5-7H2,(H,17,18)(H2,15,16,19)
InChIKeyQPJMAJLRUXWMGQ-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-methoxypropylcarbamoylamino)ethyl]benzoic acid
CID 102699691
4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
CID 63227545
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[(4,4-difluoropiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 166240238
4-[[(3,3,3-trifluoro-2-hydroxypropyl)carbamoylamino]methyl]benzoic acid
CID 122019652
4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
CID 80584030
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid
CID 25184205

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid (CID 113303891) is 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid is O=C(NCCc1ccc(C(=O)O)cc1)NCC(F)F.
What is the InChIKey of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is QPJMAJLRUXWMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-10(14)7-16-12(19)15-6-5-8-1-3-9(4-2-8)11(17)18/h1-4,10H,5-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid?
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 113303891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).