1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H22F3NO2 — CID 62271025

IUPAC1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22F3NO2/c1-10(2)17(9-13(14,15)16)8-12(11(18)19)6-4-3-5-7-12/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyYEZAUQGUEDCJPP-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds5

About 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 62271025) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID62271025
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22F3NO2/c1-10(2)17(9-13(14,15)16)8-12(11(18)19)6-4-3-5-7-12/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyYEZAUQGUEDCJPP-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]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 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 62271025) is 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)N(CC(F)(F)F)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YEZAUQGUEDCJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-10(2)17(9-13(14,15)16)8-12(11(18)19)6-4-3-5-7-12/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62271025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).