4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid

C12H18F3NO3 — CID 79526502

IUPAC4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCC(F)(F)F)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)6-5-10(17)16-7-8-1-3-9(4-2-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyQEQYKOKKLSIZIE-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.34
Rot. Bonds5

About 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526502) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79526502
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCC(F)(F)F)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)6-5-10(17)16-7-8-1-3-9(4-2-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyQEQYKOKKLSIZIE-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-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-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid (CID 79526502) is 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(CCC(F)(F)F)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QEQYKOKKLSIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)6-5-10(17)16-7-8-1-3-9(4-2-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,4-trifluorobutanoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).