1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine

C21H31F2N — CID 167149016

IUPAC1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
SMILESCCC/C(=C\N=C(/C)C1CCC(F)(F)CC1)C1C=CC(C)=C(C)C1
InChIInChI=1S/C21H31F2N/c1-5-6-20(19-8-7-15(2)16(3)13-19)14-24-17(4)18-9-11-21(22,23)12-10-18/h7-8,14,18-19H,5-6,9-13H2,1-4H3/b20-14+,24-17+
InChIKeyBRVWARVKFBFFMO-UTXFYWJFSA-N
MW335.48 g/mol
LogP6.87
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine

1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine (PubChem CID 167149016) has the molecular formula C21H31F2N and a molecular weight of 335.48 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
PubChem CID167149016
Molecular FormulaC21H31F2N
Molecular Weight335.48 g/mol
Exact Mass335.24
IUPAC Name1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
SMILESCCC/C(=C\N=C(/C)C1CCC(F)(F)CC1)C1C=CC(C)=C(C)C1
InChIInChI=1S/C21H31F2N/c1-5-6-20(19-8-7-15(2)16(3)13-19)14-24-17(4)18-9-11-21(22,23)12-10-18/h7-8,14,18-19H,5-6,9-13H2,1-4H3/b20-14+,24-17+
InChIKeyBRVWARVKFBFFMO-UTXFYWJFSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine (CID 167149016) is 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine is CCC/C(=C\N=C(/C)C1CCC(F)(F)CC1)C1C=CC(C)=C(C)C1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine?
The InChIKey is BRVWARVKFBFFMO-UTXFYWJFSA-N. The full InChI is InChI=1S/C21H31F2N/c1-5-6-20(19-8-7-15(2)16(3)13-19)14-24-17(4)18-9-11-21(22,23)12-10-18/h7-8,14,18-19H,5-6,9-13H2,1-4H3/b20-14+,24-17+.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine?
1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine has a molecular weight of 335.48 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine is sourced from PubChem (CID 167149016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).