2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane

C9H10F3N — CID 90886411

IUPAC2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane
SMILES[C-]#[N+]C1C(=C)CCCC1C(F)(F)F
InChIInChI=1S/C9H10F3N/c1-6-4-3-5-7(8(6)13-2)9(10,11)12/h7-8H,1,3-5H2
InChIKeyYBAPLMWPBBORHA-UHFFFAOYSA-N
MW189.18 g/mol
LogP3.19
Rot. Bonds

About 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane

2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane (PubChem CID 90886411) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane
PubChem CID90886411
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane
SMILES[C-]#[N+]C1C(=C)CCCC1C(F)(F)F
InChIInChI=1S/C9H10F3N/c1-6-4-3-5-7(8(6)13-2)9(10,11)12/h7-8H,1,3-5H2
InChIKeyYBAPLMWPBBORHA-UHFFFAOYSA-N
XLogP3.19
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-isocyano-1-methylidene-3-(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

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane?
The IUPAC name of 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane (CID 90886411) is 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane?
The canonical SMILES for 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane is [C-]#[N+]C1C(=C)CCCC1C(F)(F)F.
What is the InChIKey of 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane?
The InChIKey is YBAPLMWPBBORHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-6-4-3-5-7(8(6)13-2)9(10,11)12/h7-8H,1,3-5H2.
What are the key properties of 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane?
2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane has a molecular weight of 189.18 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-methylidene-3-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 90886411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).