4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile

C8H7F3N2 — CID 123160486

IUPAC4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile
SMILES[H]/N=C1\CC=C(C#N)C(C(F)(F)F)C1
InChIInChI=1S/C8H7F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1,7,13H,2-3H2/b13-6+
InChIKeyBZCPZVAAONVASW-AWNIVKPZSA-N
MW188.15 g/mol
LogP2.43
Rot. Bonds

About 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile

4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile (PubChem CID 123160486) has the molecular formula C8H7F3N2 and a molecular weight of 188.15 g/mol. Its IUPAC name is 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile
PubChem CID123160486
Molecular FormulaC8H7F3N2
Molecular Weight188.15 g/mol
Exact Mass188.06
IUPAC Name4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile
SMILES[H]/N=C1\CC=C(C#N)C(C(F)(F)F)C1
InChIInChI=1S/C8H7F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1,7,13H,2-3H2/b13-6+
InChIKeyBZCPZVAAONVASW-AWNIVKPZSA-N
XLogP2.43
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile?
The IUPAC name of 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile (CID 123160486) is 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile.
What is the SMILES notation for 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile?
The canonical SMILES for 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile is [H]/N=C1\CC=C(C#N)C(C(F)(F)F)C1.
What is the InChIKey of 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile?
The InChIKey is BZCPZVAAONVASW-AWNIVKPZSA-N. The full InChI is InChI=1S/C8H7F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1,7,13H,2-3H2/b13-6+.
What are the key properties of 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile?
4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile has a molecular weight of 188.15 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-6-(trifluoromethyl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 123160486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).