4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

C13H22F2N2O3 — CID 102630308

IUPAC4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)NCC(F)F)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C13H22F2N2O3/c1-7-9(17-12(20)16-6-10(14)15)5-4-8(11(18)19)13(7,2)3/h7-10H,4-6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyZDLSELADTKOYCU-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.08
Rot. Bonds4

About 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102630308) has the molecular formula C13H22F2N2O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102630308
Molecular FormulaC13H22F2N2O3
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Name4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)NCC(F)F)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C13H22F2N2O3/c1-7-9(17-12(20)16-6-10(14)15)5-4-8(11(18)19)13(7,2)3/h7-10H,4-6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyZDLSELADTKOYCU-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-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 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102630308) is 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC(=O)NCC(F)F)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is ZDLSELADTKOYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3/c1-7-9(17-12(20)16-6-10(14)15)5-4-8(11(18)19)13(7,2)3/h7-10H,4-6H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 292.33 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 4-(2,2-difluoroethylcarbamoylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).