ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine

C12H23F3N2 — CID 145080841

IUPACethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine
SMILESCC.CC.[H]/N=C(/C1=C(N)CCCC1)C(F)(F)F
InChIInChI=1S/C8H11F3N2.2C2H6/c9-8(10,11)7(13)5-3-1-2-4-6(5)12;2*1-2/h13H,1-4,12H2;2*1-2H3/b13-7-;;
InChIKeyJBWBCYSITNAILO-ZFPLEQNJSA-N
MW252.32 g/mol
LogP4.41
Rot. Bonds1

About ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine

ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine (PubChem CID 145080841) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine.

Molecular Properties

Compound Nameethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine
PubChem CID145080841
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Nameethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine
SMILESCC.CC.[H]/N=C(/C1=C(N)CCCC1)C(F)(F)F
InChIInChI=1S/C8H11F3N2.2C2H6/c9-8(10,11)7(13)5-3-1-2-4-6(5)12;2*1-2/h13H,1-4,12H2;2*1-2H3/b13-7-;;
InChIKeyJBWBCYSITNAILO-ZFPLEQNJSA-N
XLogP4.41
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine 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 ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine?
The IUPAC name of ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine (CID 145080841) is ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine.
What is the SMILES notation for ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine?
The canonical SMILES for ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine is CC.CC.[H]/N=C(/C1=C(N)CCCC1)C(F)(F)F.
What is the InChIKey of ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine?
The InChIKey is JBWBCYSITNAILO-ZFPLEQNJSA-N. The full InChI is InChI=1S/C8H11F3N2.2C2H6/c9-8(10,11)7(13)5-3-1-2-4-6(5)12;2*1-2/h13H,1-4,12H2;2*1-2H3/b13-7-;;.
What are the key properties of ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine?
ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine has a molecular weight of 252.32 g/mol, XLogP of 4.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2,2,2-trifluoroethanimidoyl)cyclohexen-1-amine is sourced from PubChem (CID 145080841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).