N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine

C13H13F2N — CID 143767764

IUPACN-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine
SMILESC=C/C=C(\N=C\C)c1c(C)cc(F)cc1F
InChIInChI=1S/C13H13F2N/c1-4-6-12(16-5-2)13-9(3)7-10(14)8-11(13)15/h4-8H,1H2,2-3H3/b12-6-,16-5+
InChIKeyVTXQXURXIQTOTC-WJRVZUIRSA-N
MW221.25 g/mol
LogP3.89
Rot. Bonds3

About N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine

N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine (PubChem CID 143767764) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine
PubChem CID143767764
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC NameN-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine
SMILESC=C/C=C(\N=C\C)c1c(C)cc(F)cc1F
InChIInChI=1S/C13H13F2N/c1-4-6-12(16-5-2)13-9(3)7-10(14)8-11(13)15/h4-8H,1H2,2-3H3/b12-6-,16-5+
InChIKeyVTXQXURXIQTOTC-WJRVZUIRSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.89
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

2,4-difluoro-6-methylbenzoic acid
CID 119005612
1,5-difluoro-2-[(3Z)-4-fluoro-6-methyl-5-methylidenehepta-1,3-dien-3-yl]-3-methylbenzene
CID 144912091
methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate
CID 91060927
(2-fluoro-4,6-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 106883314
(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane
CID 143004877
1-ethenyl-3,5-difluoro-2-(1-fluoroethenyl)benzene
CID 142394213
(4-fluoro-2,6-dimethylphenyl)-thiophen-3-ylmethanone
CID 106876967
(3Z,5Z)-1-(2,4-difluoro-6-methylphenyl)-N-(2-methylbutan-2-yl)hepta-3,5-dien-2-imine
CID 89472435
ethane;N-[(1Z)-1-isoquinolin-1-ylbuta-1,3-dienyl]ethanimine
CID 142561391
(4-fluoro-2,6-dimethylphenyl)-(3-fluorophenyl)methanone
CID 106877008
methyl 4-ethenyl-2-fluoro-6-methylbenzoate
CID 155482448
4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 143736258

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine (CID 143767764) is N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine is C=C/C=C(\N=C\C)c1c(C)cc(F)cc1F.
What is the InChIKey of N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine?
The InChIKey is VTXQXURXIQTOTC-WJRVZUIRSA-N. The full InChI is InChI=1S/C13H13F2N/c1-4-6-12(16-5-2)13-9(3)7-10(14)8-11(13)15/h4-8H,1H2,2-3H3/b12-6-,16-5+.
What are the key properties of N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine?
N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine has a molecular weight of 221.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 143767764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).