1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine

C8H8F3N — CID 123220668

IUPAC1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine
SMILES[H]/N=C(\C1=CCC=CC1)C(F)(F)F
InChIInChI=1S/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,5,12H,3-4H2/b12-7+
InChIKeyUVEHGSSSLIPPSV-KPKJPENVSA-N
MW175.15 g/mol
LogP2.84
Rot. Bonds1

About 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine

1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine (PubChem CID 123220668) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine.

Molecular Properties

Compound Name1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine
PubChem CID123220668
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine
SMILES[H]/N=C(\C1=CCC=CC1)C(F)(F)F
InChIInChI=1S/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,5,12H,3-4H2/b12-7+
InChIKeyUVEHGSSSLIPPSV-KPKJPENVSA-N
XLogP2.84
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine?
The IUPAC name of 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine (CID 123220668) is 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine.
What is the SMILES notation for 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine?
The canonical SMILES for 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine is [H]/N=C(\C1=CCC=CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine?
The InChIKey is UVEHGSSSLIPPSV-KPKJPENVSA-N. The full InChI is InChI=1S/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,5,12H,3-4H2/b12-7+.
What are the key properties of 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine?
1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine has a molecular weight of 175.15 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanimine is sourced from PubChem (CID 123220668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).