2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid

C9H13F2NO3 — CID 120976834

IUPAC2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CC(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C9H13F2NO3/c1-12(4-7(10)11)8(13)5-2-3-6(5)9(14)15/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyMDYKHXLYBJARLA-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.82
Rot. Bonds4

About 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976834) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976834
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CC(F)F)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C9H13F2NO3/c1-12(4-7(10)11)8(13)5-2-3-6(5)9(14)15/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyMDYKHXLYBJARLA-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120976834) is 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid is CN(CC(F)F)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is MDYKHXLYBJARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-12(4-7(10)11)8(13)5-2-3-6(5)9(14)15/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 221.20 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).