4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile

C8H9F3N2 — CID 118656925

IUPAC4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1CCC(N)C=C1C(F)(F)F
InChIInChI=1S/C8H9F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h3,5-6H,1-2,13H2
InChIKeyRJMLKNKBTIXZOT-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.74
Rot. Bonds

About 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile

4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile (PubChem CID 118656925) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile
PubChem CID118656925
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1CCC(N)C=C1C(F)(F)F
InChIInChI=1S/C8H9F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h3,5-6H,1-2,13H2
InChIKeyRJMLKNKBTIXZOT-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile (CID 118656925) is 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile is N#CC1CCC(N)C=C1C(F)(F)F.
What is the InChIKey of 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile?
The InChIKey is RJMLKNKBTIXZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h3,5-6H,1-2,13H2.
What are the key properties of 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile?
4-amino-2-(trifluoromethyl)cyclohex-2-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 4-amino-2-(trifluoromethyl)cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 118656925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).