(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine

C21H35F2N — CID 123491631

IUPAC(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine
SMILES[H]/N=C(/C/C=C(\C)CC(C=C=C)(CCC(C)(F)F)C(C)C)CC(C)C
InChIInChI=1S/C21H35F2N/c1-8-11-21(17(4)5,13-12-20(7,22)23)15-18(6)9-10-19(24)14-16(2)3/h9,11,16-17,24H,1,10,12-15H2,2-7H3/b18-9+,24-19-
InChIKeyCTLGAHXVCNMCTH-WNNSMLMCSA-N
MW339.51 g/mol
LogP7.20
Rot. Bonds11

About (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine

(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine (PubChem CID 123491631) has the molecular formula C21H35F2N and a molecular weight of 339.51 g/mol. Its IUPAC name is (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine.

Molecular Properties

Compound Name(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine
PubChem CID123491631
Molecular FormulaC21H35F2N
Molecular Weight339.51 g/mol
Exact Mass339.27
IUPAC Name(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine
SMILES[H]/N=C(/C/C=C(\C)CC(C=C=C)(CCC(C)(F)F)C(C)C)CC(C)C
InChIInChI=1S/C21H35F2N/c1-8-11-21(17(4)5,13-12-20(7,22)23)15-18(6)9-10-19(24)14-16(2)3/h9,11,16-17,24H,1,10,12-15H2,2-7H3/b18-9+,24-19-
InChIKeyCTLGAHXVCNMCTH-WNNSMLMCSA-N
XLogP7.20
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.51
LogP ≤ 57.20
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'}

Analyze (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine with MolForge

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Launch Full Analysis

Related Compounds

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CID 91340707
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CID 163433107
3-Butan-2-ylidene-4-ethyl-5,5-difluoro-8-methyldecan-2-imine
CID 178159868
4-Ethyl-4,8-dimethyl-1-[2-methyl-2-(4-methylpent-3-enyl)cyclobutylidene]nonan-5-imine
CID 90813962
3,7,8,10-Tetramethyldodec-9-en-4-imine
CID 91500026
(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine
CID 121480625
3,9,10,13-Tetramethyl-6-methylidene-8-(5,5,6-trimethylheptan-2-yl)pentadeca-2,13-dien-7-imine
CID 123216111
(6E)-6-butan-2-ylidene-9-ethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine
CID 123227307
16-Hexadecyl-3,10-dimethyldotriacont-15-en-11-imine
CID 123576173
3,8-Dimethyl-5-(2-methylbutyl)dodeca-5,11-dien-2-imine
CID 123910730
(6E)-6-butan-2-ylidene-3,9-diethyl-8-(2-ethylbut-2-enyl)-11-methyltetradeca-3,11-dien-7-imine
CID 123954394
(Z,10R)-6,10,14-trimethylpentadec-5-en-2-imine
CID 135266798

Frequently Asked Questions

What is the IUPAC name of (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine?
The IUPAC name of (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine (CID 123491631) is (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine.
What is the SMILES notation for (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine?
The canonical SMILES for (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine is [H]/N=C(/C/C=C(\C)CC(C=C=C)(CCC(C)(F)F)C(C)C)CC(C)C.
What is the InChIKey of (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine?
The InChIKey is CTLGAHXVCNMCTH-WNNSMLMCSA-N. The full InChI is InChI=1S/C21H35F2N/c1-8-11-21(17(4)5,13-12-20(7,22)23)15-18(6)9-10-19(24)14-16(2)3/h9,11,16-17,24H,1,10,12-15H2,2-7H3/b18-9+,24-19-.
What are the key properties of (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine?
(E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine has a molecular weight of 339.51 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,12-difluoro-2,7-dimethyl-9-propa-1,2-dienyl-9-propan-2-yltridec-6-en-4-imine is sourced from PubChem (CID 123491631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).