1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane

C10H14F3NO — CID 84787766

IUPAC1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
SMILESO=C=NCCC1CCCCC1C(F)(F)F
InChIInChI=1S/C10H14F3NO/c11-10(12,13)9-4-2-1-3-8(9)5-6-14-7-15/h8-9H,1-6H2
InChIKeyWNZXFSWTBYTWCE-UHFFFAOYSA-N
MW221.22 g/mol
LogP3.08
Rot. Bonds3

About 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane

1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane (PubChem CID 84787766) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
PubChem CID84787766
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane
SMILESO=C=NCCC1CCCCC1C(F)(F)F
InChIInChI=1S/C10H14F3NO/c11-10(12,13)9-4-2-1-3-8(9)5-6-14-7-15/h8-9H,1-6H2
InChIKeyWNZXFSWTBYTWCE-UHFFFAOYSA-N
XLogP3.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane 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

Cyclohexane, (2-isocyanatoethyl)-
CID 12614300
1-Isocyanato-4-(trifluoromethyl)cyclohexane
CID 19985489
1-Isocyanato-3-(trifluoromethyl)cyclohexane
CID 21297423
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-4-isocyanatocyclohexane
CID 153905873
1-(1,2,2,3,3,3-Hexafluoropropyl)-4-isocyanatocyclohexane
CID 175204752
1-(1,1,1,2,3,3-Hexafluoropropan-2-yl)-4-isocyanatocyclohexane
CID 175204753
trans-1-(Difluoromethyl)-4-isocyanatocyclohexane
CID 84732060
1-(Difluoromethyl)-4-(isocyanatomethyl)cyclohexane
CID 84732916
1-Fluoro-4-(isocyanatomethyl)cyclohexane
CID 84763854
1-Fluoro-3-(isocyanatomethyl)cyclohexane
CID 84763855
1-Fluoro-2-(isocyanatomethyl)cyclohexane
CID 84763856
1-Fluoro-4-(2-isocyanatoethyl)cyclohexane
CID 84765995

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane (CID 84787766) is 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane is O=C=NCCC1CCCCC1C(F)(F)F.
What is the InChIKey of 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane?
The InChIKey is WNZXFSWTBYTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c11-10(12,13)9-4-2-1-3-8(9)5-6-14-7-15/h8-9H,1-6H2.
What are the key properties of 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane?
1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane has a molecular weight of 221.22 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-2-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 84787766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).