3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid

C13H22F3NO2 — CID 116536214

IUPAC3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(CCCC(F)(F)F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H22F3NO2/c1-9(4-3-7-13(14,15)16)17-11-6-2-5-10(8-11)12(18)19/h9-11,17H,2-8H2,1H3,(H,18,19)
InChIKeySCXULZOTADPVOG-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.34
Rot. Bonds6

About 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid

3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 116536214) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID116536214
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(CCCC(F)(F)F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H22F3NO2/c1-9(4-3-7-13(14,15)16)17-11-6-2-5-10(8-11)12(18)19/h9-11,17H,2-8H2,1H3,(H,18,19)
InChIKeySCXULZOTADPVOG-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(6,6,6-trifluorohexan-2-ylamino)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

Related Compounds

(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluorocyclohexane-1-carboxylic acid
CID 167738606
(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid
CID 134964498
(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
CID 95375248
2-[(1R,3R)-3-methyl-1-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]acetic acid
CID 9835106
2-[1-[(4,4,4-Trifluorobutylamino)methyl]cyclohexyl]acetic acid;hydrochloride
CID 9858153
2-[1-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic Acid
CID 9858154
2-[1-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]acetic Acid
CID 9899765
2-[(3R,5S)-3,5-dimethyl-1-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]acetic acid
CID 9900378
2-[(1R,3R)-3-methyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic acid
CID 9900379
2-[(3R,5S)-3,5-dimethyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic acid
CID 9900778
2-[1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic Acid
CID 9921517
2-[(1R,3R)-3-methyl-1-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic acid
CID 9944007

Frequently Asked Questions

What is the IUPAC name of 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid (CID 116536214) is 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid is CC(CCCC(F)(F)F)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is SCXULZOTADPVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(4-3-7-13(14,15)16)17-11-6-2-5-10(8-11)12(18)19/h9-11,17H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid?
3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6,6-trifluorohexan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116536214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).