1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane

C26H48FN — CID 143036763

IUPAC1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane
SMILESC.CC/C(=C\C=C/C(C)C(C)(C)F)C(CN1CCC(C)C1)C1(C)CCCCC1
InChIInChI=1S/C25H44FN.CH4/c1-7-22(13-11-12-21(3)24(4,5)26)23(19-27-17-14-20(2)18-27)25(6)15-9-8-10-16-25;/h11-13,20-21,23H,7-10,14-19H2,1-6H3;1H4/b12-11-,22-13+;
InChIKeyDQANVNVRWREDHW-KQJVSLSDSA-N
MW393.68 g/mol
LogP7.83
Rot. Bonds8

About 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane

1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane (PubChem CID 143036763) has the molecular formula C26H48FN and a molecular weight of 393.68 g/mol. Its IUPAC name is 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane.

Molecular Properties

Compound Name1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane
PubChem CID143036763
Molecular FormulaC26H48FN
Molecular Weight393.68 g/mol
Exact Mass393.38
IUPAC Name1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane
SMILESC.CC/C(=C\C=C/C(C)C(C)(C)F)C(CN1CCC(C)C1)C1(C)CCCCC1
InChIInChI=1S/C25H44FN.CH4/c1-7-22(13-11-12-21(3)24(4,5)26)23(19-27-17-14-20(2)18-27)25(6)15-9-8-10-16-25;/h11-13,20-21,23H,7-10,14-19H2,1-6H3;1H4/b12-11-,22-13+;
InChIKeyDQANVNVRWREDHW-KQJVSLSDSA-N
XLogP7.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.68
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
1-N,2-N,2-N-trimethyl-1-N-[(3E,5Z)-3-methyl-2-(1-methylcyclohexyl)-7-(trifluoromethyl)octa-3,5,7-trienyl]butane-1,2-diamine
CID 143036773
(3R)-1-[2-[5-(1,1-difluoroethyl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]-3-ethylpyrrolidine
CID 143037065
1-Butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
CID 143071797
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
1-(2-cyclohexylethyl)-4-[(Z)-6-fluoro-6-methyl-3-methylidenehept-1-enyl]-5-methyl-3,6-dihydro-2H-pyridine
CID 155347472
4-(2-ethyl-1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylpentan-1-amine
CID 156342500
1-[(4Z,6Z)-9-tert-butyl-7-(1-fluoroethyl)-10,12-dimethyl-4-propan-2-yl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
CID 166651505
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-ethyl-4-methyl-1-azaspiro[4.5]decane
CID 166678270
5-[(Z)-but-1-enyl]-3-cyclopentyl-3-decan-4-yl-4-ethyl-1-(2-fluoroethyl)-2,6-dihydropyridine
CID 166724511
1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine
CID 170043447
2-[2-(2-Cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole
CID 175808872

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane?
The IUPAC name of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane (CID 143036763) is 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane.
What is the SMILES notation for 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane?
The canonical SMILES for 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane is C.CC/C(=C\C=C/C(C)C(C)(C)F)C(CN1CCC(C)C1)C1(C)CCCCC1.
What is the InChIKey of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane?
The InChIKey is DQANVNVRWREDHW-KQJVSLSDSA-N. The full InChI is InChI=1S/C25H44FN.CH4/c1-7-22(13-11-12-21(3)24(4,5)26)23(19-27-17-14-20(2)18-27)25(6)15-9-8-10-16-25;/h11-13,20-21,23H,7-10,14-19H2,1-6H3;1H4/b12-11-,22-13+;.
What are the key properties of 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane?
1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane has a molecular weight of 393.68 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine;methane is sourced from PubChem (CID 143036763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).