N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine

C22H33F2N — CID 178044043

IUPACN-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine
SMILESC=C/C(=C\C(/N=C(\C)CCC(C)(F)F)=C(C)C)C(=C)C1CCCCC1
InChIInChI=1S/C22H33F2N/c1-7-19(18(5)20-11-9-8-10-12-20)15-21(16(2)3)25-17(4)13-14-22(6,23)24/h7,15,20H,1,5,8-14H2,2-4,6H3/b19-15+,25-17+
InChIKeyKTRDZZMZHLZVME-SNFOECCCSA-N
MW349.51 g/mol
LogP7.43
Rot. Bonds8

About N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine

N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine (PubChem CID 178044043) has the molecular formula C22H33F2N and a molecular weight of 349.51 g/mol. Its IUPAC name is N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine.

Molecular Properties

Compound NameN-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine
PubChem CID178044043
Molecular FormulaC22H33F2N
Molecular Weight349.51 g/mol
Exact Mass349.26
IUPAC NameN-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine
SMILESC=C/C(=C\C(/N=C(\C)CCC(C)(F)F)=C(C)C)C(=C)C1CCCCC1
InChIInChI=1S/C22H33F2N/c1-7-19(18(5)20-11-9-8-10-12-20)15-21(16(2)3)25-17(4)13-14-22(6,23)24/h7,15,20H,1,5,8-14H2,2-4,6H3/b19-15+,25-17+
InChIKeyKTRDZZMZHLZVME-SNFOECCCSA-N
XLogP7.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.51
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-[2,3-Dimethyl-4-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]ethyl]-2-methyl-3,4-dihydropyridine
CID 123280534
4-Methyl-7-[4-(trifluoromethyl)cyclohexylidene]-3,4-dihydroazepine
CID 123320115
6-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-carbazole
CID 126645507
1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine
CID 129066469
(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(1,1-difluoroethyl)-N-(2,4-dimethylpenta-1,3-dien-3-yl)hepta-3,5-dien-2-imine;2-methyl-5-propyloctane
CID 144037319
3-ethyl-2,4-dimethyl-6-(trifluoromethyl)-4,5-dihydro-3H-indole
CID 155258766
2,5-Dimethyl-3-propyl-7-(trifluoromethyl)-3,4,5,6-tetrahydroquinoline
CID 155258780
N-[2-[(1R)-1-iodopropyl]-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]propan-2-imine
CID 155258822
(Z)-5-butyl-1,1-difluoro-4-[(Z)-3-methylpent-1-enyl]-N-pent-1-en-2-yldec-3-en-2-imine
CID 155441645
2-methyl-5-methylidene-3-propan-2-yl-7-(trifluoromethyl)-4,6-dihydro-3H-quinoline
CID 162619395
1-(4,4-difluorocyclohexyl)-N-[(E)-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pent-1-enyl]ethanimine
CID 167149016
(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane
CID 170647063

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine?
The IUPAC name of N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine (CID 178044043) is N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine.
What is the SMILES notation for N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine?
The canonical SMILES for N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine is C=C/C(=C\C(/N=C(\C)CCC(C)(F)F)=C(C)C)C(=C)C1CCCCC1.
What is the InChIKey of N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine?
The InChIKey is KTRDZZMZHLZVME-SNFOECCCSA-N. The full InChI is InChI=1S/C22H33F2N/c1-7-19(18(5)20-11-9-8-10-12-20)15-21(16(2)3)25-17(4)13-14-22(6,23)24/h7,15,20H,1,5,8-14H2,2-4,6H3/b19-15+,25-17+.
What are the key properties of N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine?
N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine has a molecular weight of 349.51 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine is sourced from PubChem (CID 178044043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).