(3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine

C22H30F2N2 — CID 142397589

IUPAC(3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine
SMILESC/C=C(C(\C)=N\C=C\CCC)/C(CCCC)=N/c1cc(F)c(F)cc1C
InChIInChI=1S/C22H30F2N2/c1-6-9-11-13-25-17(5)18(8-3)21(12-10-7-2)26-22-15-20(24)19(23)14-16(22)4/h8,11,13-15H,6-7,9-10,12H2,1-5H3/b13-11+,18-8+,25-17+,26-21+
InChIKeyOHIKHJWVICAHFU-CECAEUBMSA-N
MW360.49 g/mol
LogP7.26
Rot. Bonds9

About (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine

(3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine (PubChem CID 142397589) has the molecular formula C22H30F2N2 and a molecular weight of 360.49 g/mol. Its IUPAC name is (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine.

Molecular Properties

Compound Name(3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine
PubChem CID142397589
Molecular FormulaC22H30F2N2
Molecular Weight360.49 g/mol
Exact Mass360.24
IUPAC Name(3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine
SMILESC/C=C(C(\C)=N\C=C\CCC)/C(CCCC)=N/c1cc(F)c(F)cc1C
InChIInChI=1S/C22H30F2N2/c1-6-9-11-13-25-17(5)18(8-3)21(12-10-7-2)26-22-15-20(24)19(23)14-16(22)4/h8,11,13-15H,6-7,9-10,12H2,1-5H3/b13-11+,18-8+,25-17+,26-21+
InChIKeyOHIKHJWVICAHFU-CECAEUBMSA-N
XLogP7.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine 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

(2Z)-3-(4,5-difluoro-2-methylphenyl)imino-2-ethylidene-N-[(Z)-prop-1-enyl]hexanimidoyl chloride;methylcyclopropane
CID 142397559
2-N,3-N-bis[2-[(E)-pent-3-enyl]phenyl]heptane-2,3-diimine;nickel
CID 87910947
N-[(Z)-pent-1-enyl]propan-2-imine
CID 145467907
N-[5-fluoro-2-methyl-4-[(1E,3E)-1-(methylideneamino)hexa-1,3-dien-2-yl]phenyl]octan-4-imine
CID 145244191
N-(5-fluoro-2,4-dimethylphenyl)butan-2-imine;methylcyclopropane
CID 154643413
(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene
CID 142397533
4-methyl-3-N-(2-methylbutylidene)-2-N-[(E)-pent-1-enyl]pent-3-ene-2,3-diimine
CID 126599381
5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
5-butyl-4-fluoro-2-methylphenol
CID 118092181
hexane;(Z)-hex-2-ene
CID 159343029
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797

Frequently Asked Questions

What is the IUPAC name of (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine?
The IUPAC name of (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine (CID 142397589) is (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine.
What is the SMILES notation for (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine?
The canonical SMILES for (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine is C/C=C(C(\C)=N\C=C\CCC)/C(CCCC)=N/c1cc(F)c(F)cc1C.
What is the InChIKey of (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine?
The InChIKey is OHIKHJWVICAHFU-CECAEUBMSA-N. The full InChI is InChI=1S/C22H30F2N2/c1-6-9-11-13-25-17(5)18(8-3)21(12-10-7-2)26-22-15-20(24)19(23)14-16(22)4/h8,11,13-15H,6-7,9-10,12H2,1-5H3/b13-11+,18-8+,25-17+,26-21+.
What are the key properties of (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine?
(3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine has a molecular weight of 360.49 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-N-(4,5-difluoro-2-methylphenyl)-3-ethylidene-2-N-[(E)-pent-1-enyl]octane-2,4-diimine is sourced from PubChem (CID 142397589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).