2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene

C30H38F3N — CID 144785296

IUPAC2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene
SMILESC=C/C=C\C(=N/C)c1ccc(F)cc1.C=CC.C=CC(=C)c1c(F)cc(F)cc1CC.CCC
InChIInChI=1S/C12H12F2.C12H12FN.C3H8.C3H6/c1-4-8(3)12-9(5-2)6-10(13)7-11(12)14;1-3-4-5-12(14-2)10-6-8-11(13)9-7-10;2*1-3-2/h4,6-7H,1,3,5H2,2H3;3-9H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3/b;5-4-,14-12+;;
InChIKeyQKSZYAORRKQFKD-FFRIGHDXSA-N
MW469.64 g/mol
LogP9.32
Rot. Bonds6

About 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene

2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene (PubChem CID 144785296) has the molecular formula C30H38F3N and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene
PubChem CID144785296
Molecular FormulaC30H38F3N
Molecular Weight469.64 g/mol
Exact Mass469.30
IUPAC Name2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene
SMILESC=C/C=C\C(=N/C)c1ccc(F)cc1.C=CC.C=CC(=C)c1c(F)cc(F)cc1CC.CCC
InChIInChI=1S/C12H12F2.C12H12FN.C3H8.C3H6/c1-4-8(3)12-9(5-2)6-10(13)7-11(12)14;1-3-4-5-12(14-2)10-6-8-11(13)9-7-10;2*1-3-2/h4,6-7H,1,3,5H2,2H3;3-9H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3/b;5-4-,14-12+;;
InChIKeyQKSZYAORRKQFKD-FFRIGHDXSA-N
XLogP9.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-dien-2-yl-4-fluorobenzene
CID 45090452
2-ethyl-1,4-difluorobenzene
CID 23202513
ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
CID 143259588
(4-ethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43160562
ethenamine;1-ethyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene;2-methylprop-1-ene;prop-1-ene
CID 142077312
N-(3-ethyl-4-fluorophenyl)ethanimine
CID 137466805
(Z)-N-methyl-1-[6-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenanthren-3-yl]pent-2-en-1-imine
CID 143743134
1-(4-fluorophenyl)-N-methylpropan-1-imine
CID 142869606
2-ethenyl-1-(4-fluorophenyl)-N,3-dimethylbut-2-en-1-imine
CID 143488506
4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene
CID 145004031
N-[(1Z)-1-(2,4-difluoro-6-methylphenyl)buta-1,3-dienyl]ethanimine
CID 143767764
ethane;1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]ethanone
CID 142253837

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene?
The IUPAC name of 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene (CID 144785296) is 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene is C=C/C=C\C(=N/C)c1ccc(F)cc1.C=CC.C=CC(=C)c1c(F)cc(F)cc1CC.CCC.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene?
The InChIKey is QKSZYAORRKQFKD-FFRIGHDXSA-N. The full InChI is InChI=1S/C12H12F2.C12H12FN.C3H8.C3H6/c1-4-8(3)12-9(5-2)6-10(13)7-11(12)14;1-3-4-5-12(14-2)10-6-8-11(13)9-7-10;2*1-3-2/h4,6-7H,1,3,5H2,2H3;3-9H,1H2,2H3;3H2,1-2H3;3H,1H2,2H3/b;5-4-,14-12+;;.
What are the key properties of 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene?
2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene has a molecular weight of 469.64 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1-ethyl-3,5-difluorobenzene;(2Z)-1-(4-fluorophenyl)-N-methylpenta-2,4-dien-1-imine;propane;prop-1-ene is sourced from PubChem (CID 144785296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).