N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine

C16H25F2N — CID 145143730

IUPACN-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine
SMILESC/C=N/C(C)=C(/C=C\CCC)C(=C(C)CC)C(F)F
InChIInChI=1S/C16H25F2N/c1-6-9-10-11-14(13(5)19-8-3)15(16(17)18)12(4)7-2/h8,10-11,16H,6-7,9H2,1-5H3/b11-10-,14-13-,15-12?,19-8+
InChIKeyQLABIIWLTUPARV-ICIPVMBHSA-N
MW269.38 g/mol
LogP5.70
Rot. Bonds7

About N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine

N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine (PubChem CID 145143730) has the molecular formula C16H25F2N and a molecular weight of 269.38 g/mol. Its IUPAC name is N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine
PubChem CID145143730
Molecular FormulaC16H25F2N
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC NameN-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine
SMILESC/C=N/C(C)=C(/C=C\CCC)C(=C(C)CC)C(F)F
InChIInChI=1S/C16H25F2N/c1-6-9-10-11-14(13(5)19-8-3)15(16(17)18)12(4)7-2/h8,10-11,16H,6-7,9H2,1-5H3/b11-10-,14-13-,15-12?,19-8+
InChIKeyQLABIIWLTUPARV-ICIPVMBHSA-N
XLogP5.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.38
LogP ≤ 55.70
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'}

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Related Compounds

(2Z,3Z)-2-(1-fluoroethylidene)-3-(3-fluoropropylidene)pyridine
CID 89255552
N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
CID 90705158
7,7,7-trifluoro-N,3,6-trimethyl-4-methylidenehepta-2,5-dien-1-imine
CID 90705914
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334
(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
CID 130414005
(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine
CID 135278113
N-[(2Z,4Z,6E,8Z)-6-ethenyl-11,11,11-trifluoroundeca-2,4,6,8-tetraen-5-yl]ethanimine
CID 138715311
N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimine
CID 139320155
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine?
The IUPAC name of N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine (CID 145143730) is N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine?
The canonical SMILES for N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine is C/C=N/C(C)=C(/C=C\CCC)C(=C(C)CC)C(F)F.
What is the InChIKey of N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine?
The InChIKey is QLABIIWLTUPARV-ICIPVMBHSA-N. The full InChI is InChI=1S/C16H25F2N/c1-6-9-10-11-14(13(5)19-8-3)15(16(17)18)12(4)7-2/h8,10-11,16H,6-7,9H2,1-5H3/b11-10-,14-13-,15-12?,19-8+.
What are the key properties of N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine?
N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine has a molecular weight of 269.38 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-3-(1,1-difluoro-3-methylpent-2-en-2-yl)octa-2,4-dien-2-yl]ethanimine is sourced from PubChem (CID 145143730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).