1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile

C13H20F3NO — CID 116536375

IUPAC1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile
SMILESCC(O)(CCCC(F)(F)F)C1(C#N)CCCCC1
InChIInChI=1S/C13H20F3NO/c1-11(18,6-5-9-13(14,15)16)12(10-17)7-3-2-4-8-12/h18H,2-9H2,1H3
InChIKeyKNCSDEPIKRMZOI-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.94
Rot. Bonds4

About 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile

1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 116536375) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile
PubChem CID116536375
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile
SMILESCC(O)(CCCC(F)(F)F)C1(C#N)CCCCC1
InChIInChI=1S/C13H20F3NO/c1-11(18,6-5-9-13(14,15)16)12(10-17)7-3-2-4-8-12/h18H,2-9H2,1H3
InChIKeyKNCSDEPIKRMZOI-UHFFFAOYSA-N
XLogP3.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile 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

2-(1-Hydroxycyclohexyl)-2-methylpropanenitrile
CID 12468656
(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 134934453
(1S,2R,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 134995933
(3S)-3-cyclohexyl-3-hydroxybutanenitrile
CID 67506067
1-[1-Hydroxy-4-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile
CID 79131757
1-(1-Hydroxy-3-(trifluoromethyl)cyclohexyl)cyclobutanecarbonitrile
CID 79133101
1-(4,4-Difluoro-1-hydroxycyclohexyl)cyclobutane-1-carbonitrile
CID 89524700
1'-Hydroxy-bicyclohexyl-1-carbonitrile
CID 11401510
2-Butyl-2-(1-hydroxycyclohexyl)hexanenitrile
CID 12024030
2-(1-Fluorocyclohexyl)-2-hydroxypropanedinitrile
CID 10726103
(1R,2S,4S)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 23237580
(1S,2R,4S)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 23237581

Frequently Asked Questions

What is the IUPAC name of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile (CID 116536375) is 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile is CC(O)(CCCC(F)(F)F)C1(C#N)CCCCC1.
What is the InChIKey of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is KNCSDEPIKRMZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-11(18,6-5-9-13(14,15)16)12(10-17)7-3-2-4-8-12/h18H,2-9H2,1H3.
What are the key properties of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile?
1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 116536375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).