(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine

C14H17F3N2 — CID 123431326

IUPAC(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine
SMILESC=C/N=C/C(=C)C(=C)/N=C(\C=C(/C)C(F)(F)F)CC
InChIInChI=1S/C14H17F3N2/c1-6-13(8-11(4)14(15,16)17)19-12(5)10(3)9-18-7-2/h7-9H,2-3,5-6H2,1,4H3/b11-8+,18-9+,19-13+
InChIKeyWCRMTSAUZMWDMV-BMQIRTEXSA-N
MW270.30 g/mol
LogP4.63
Rot. Bonds6

About (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine

(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine (PubChem CID 123431326) has the molecular formula C14H17F3N2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine.

Molecular Properties

Compound Name(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine
PubChem CID123431326
Molecular FormulaC14H17F3N2
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Name(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine
SMILESC=C/N=C/C(=C)C(=C)/N=C(\C=C(/C)C(F)(F)F)CC
InChIInChI=1S/C14H17F3N2/c1-6-13(8-11(4)14(15,16)17)19-12(5)10(3)9-18-7-2/h7-9H,2-3,5-6H2,1,4H3/b11-8+,18-9+,19-13+
InChIKeyWCRMTSAUZMWDMV-BMQIRTEXSA-N
XLogP4.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347099
N-[(1E)-1-[3-methylidene-5-(trifluoromethyl)-2-pyridinylidene]ethyl]ethanimine
CID 144677811
(E)-1-[[(3E,5E)-3-ethenyl-6-(trifluoromethyl)nona-3,5-dien-2-ylidene]amino]prop-1-en-2-amine
CID 156184677
(2E)-2-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]-3-(fluoromethyl)hexa-2,5-dienimidoyl fluoride
CID 167120260
N-[(Z)-2-(methylideneamino)ethenyl]-2-(trifluoromethyl)cyclohexa-2,4-dien-1-imine
CID 169627173
(7E)-9-(3,3-difluorobutyl)-5,7-dimethyl-2H-1,4-diazonine
CID 173684490
(4E,6Z)-4-(1-fluoroethenyl)-5-[(1R)-1-[[(2Z,4E)-hexa-2,4-dienylidene]amino]propyl]-7-methyl-N-[(Z)-prop-1-enyl]nona-1,4,6,8-tetraen-3-imine
CID 173799592
(E)-1-(4H-azepin-6-yl)-4,4,4-trifluoro-N,3-dimethylbut-2-en-1-imine
CID 143483868

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine?
The IUPAC name of (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine (CID 123431326) is (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine.
What is the SMILES notation for (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine?
The canonical SMILES for (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine is C=C/N=C/C(=C)C(=C)/N=C(\C=C(/C)C(F)(F)F)CC.
What is the InChIKey of (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine?
The InChIKey is WCRMTSAUZMWDMV-BMQIRTEXSA-N. The full InChI is InChI=1S/C14H17F3N2/c1-6-13(8-11(4)14(15,16)17)19-12(5)10(3)9-18-7-2/h7-9H,2-3,5-6H2,1,4H3/b11-8+,18-9+,19-13+.
What are the key properties of (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine?
(E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine has a molecular weight of 270.30 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(ethenyliminomethyl)buta-1,3-dien-2-yl]-6,6,6-trifluoro-5-methylhex-4-en-3-imine is sourced from PubChem (CID 123431326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).