N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine

C18H22FN — CID 170032437

IUPACN-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine
SMILESC=C/C=C\C(=C/C)[C@H](C)/N=C(\C)c1ccc(C)c(F)c1
InChIInChI=1S/C18H22FN/c1-6-8-9-16(7-2)14(4)20-15(5)17-11-10-13(3)18(19)12-17/h6-12,14H,1H2,2-5H3/b9-8-,16-7+,20-15+/t14-/m0/s1
InChIKeyXFVXQJPNQUJKEV-ACPIPTNPSA-N
MW271.38 g/mol
LogP5.02
Rot. Bonds5

About N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine

N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine (PubChem CID 170032437) has the molecular formula C18H22FN and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine.

Molecular Properties

Compound NameN-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine
PubChem CID170032437
Molecular FormulaC18H22FN
Molecular Weight271.38 g/mol
Exact Mass271.17
IUPAC NameN-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine
SMILESC=C/C=C\C(=C/C)[C@H](C)/N=C(\C)c1ccc(C)c(F)c1
InChIInChI=1S/C18H22FN/c1-6-8-9-16(7-2)14(4)20-15(5)17-11-10-13(3)18(19)12-17/h6-12,14H,1H2,2-5H3/b9-8-,16-7+,20-15+/t14-/m0/s1
InChIKeyXFVXQJPNQUJKEV-ACPIPTNPSA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.38
LogP ≤ 55.02
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'}

Analyze N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-methyl-N-oxobenzamide
CID 126760596
(E)-1-(3-fluoro-4-methylphenyl)-N-[(3-methylphenyl)methoxy]ethanimine
CID 88566977
1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192
methyl N-[1-(3-fluoro-4-methylphenyl)buta-1,3-dienyl]methanimidate
CID 91060927
N'-[6-ethylidene-5,7-dimethyl-2-methylidene-4-(trifluoromethyl)deca-3,7,9-trienoxy]-3-fluoro-4-methyl-N-methylidenebenzenecarboximidamide
CID 90910909
(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
CID 176970067
(2E,3Z)-2-ethylidene-1-phenylhexa-3,5-dien-1-ol
CID 134199726
1-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 107129792
ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane
CID 156877850
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
2-fluoro-1-methyl-4-[1-(4-methylphenyl)prop-1-en-2-yl]benzene
CID 71053887
2-fluoro-1,4-dimethylbenzene;1-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-prop-1-en-2-ylbenzene
CID 143032890

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine?
The IUPAC name of N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine (CID 170032437) is N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine.
What is the SMILES notation for N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine?
The canonical SMILES for N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine is C=C/C=C\C(=C/C)[C@H](C)/N=C(\C)c1ccc(C)c(F)c1.
What is the InChIKey of N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine?
The InChIKey is XFVXQJPNQUJKEV-ACPIPTNPSA-N. The full InChI is InChI=1S/C18H22FN/c1-6-8-9-16(7-2)14(4)20-15(5)17-11-10-13(3)18(19)12-17/h6-12,14H,1H2,2-5H3/b9-8-,16-7+,20-15+/t14-/m0/s1.
What are the key properties of N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine?
N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine has a molecular weight of 271.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-1-(3-fluoro-4-methylphenyl)ethanimine is sourced from PubChem (CID 170032437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).