6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile

C8H9F3N2 — CID 146648041

IUPAC6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(C(F)(F)F)CC1N
InChIInChI=1S/C8H9F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h2,5,7H,1,3,13H2
InChIKeyGMIJQRGMLDWEGK-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.74
Rot. Bonds

About 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile

6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile (PubChem CID 146648041) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile
PubChem CID146648041
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(C(F)(F)F)CC1N
InChIInChI=1S/C8H9F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h2,5,7H,1,3,13H2
InChIKeyGMIJQRGMLDWEGK-UHFFFAOYSA-N
XLogP1.74
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-amino-4-(trifluoromethyl)cyclohex-3-ene-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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile (CID 146648041) is 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile is N#CC1CC=C(C(F)(F)F)CC1N.
What is the InChIKey of 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile?
The InChIKey is GMIJQRGMLDWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h2,5,7H,1,3,13H2.
What are the key properties of 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile?
6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile has a molecular weight of 190.17 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(trifluoromethyl)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 146648041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).