1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene

C15H16F3N — CID 140927077

IUPAC1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(CCC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N/c1-19-13-9-8-12(14(10-13)15(16,17)18)7-6-11-4-2-3-5-11/h8-11H,2-7H2
InChIKeyVYVCLRCJLMEDGH-UHFFFAOYSA-N
MW267.29 g/mol
LogP5.38
Rot. Bonds3

About 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene

1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene (PubChem CID 140927077) has the molecular formula C15H16F3N and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene
PubChem CID140927077
Molecular FormulaC15H16F3N
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(CCC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N/c1-19-13-9-8-12(14(10-13)15(16,17)18)7-6-11-4-2-3-5-11/h8-11H,2-7H2
InChIKeyVYVCLRCJLMEDGH-UHFFFAOYSA-N
XLogP5.38
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene 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-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene (CID 140927077) is 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(CCC2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene?
The InChIKey is VYVCLRCJLMEDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N/c1-19-13-9-8-12(14(10-13)15(16,17)18)7-6-11-4-2-3-5-11/h8-11H,2-7H2.
What are the key properties of 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene?
1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene has a molecular weight of 267.29 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene is sourced from PubChem (CID 140927077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).