1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene

C20H28F2 — CID 144757016

IUPAC1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene
SMILESC=C/C(=C\C)c1cccc(C(C)C(CCC)CCC(F)F)c1
InChIInChI=1S/C20H28F2/c1-5-9-17(12-13-20(21)22)15(4)18-10-8-11-19(14-18)16(6-2)7-3/h6-8,10-11,14-15,17,20H,2,5,9,12-13H2,1,3-4H3/b16-7+
InChIKeyDCMHQVJIPKMMAW-FRKPEAEDSA-N
MW306.44 g/mol
LogP6.84
Rot. Bonds9

About 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene

1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene (PubChem CID 144757016) has the molecular formula C20H28F2 and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene.

Molecular Properties

Compound Name1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene
PubChem CID144757016
Molecular FormulaC20H28F2
Molecular Weight306.44 g/mol
Exact Mass306.22
IUPAC Name1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene
SMILESC=C/C(=C\C)c1cccc(C(C)C(CCC)CCC(F)F)c1
InChIInChI=1S/C20H28F2/c1-5-9-17(12-13-20(21)22)15(4)18-10-8-11-19(14-18)16(6-2)7-3/h6-8,10-11,14-15,17,20H,2,5,9,12-13H2,1,3-4H3/b16-7+
InChIKeyDCMHQVJIPKMMAW-FRKPEAEDSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.44
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
4-[1-(3-ethenylphenyl)ethyl]heptan-1-amine
CID 140670775
4-[3-(1,1-difluoropropan-2-yl)phenyl]-3-ethylpent-4-en-1-ol
CID 166669777
(2E)-N-[5,5-difluoro-2-hydroxy-1-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]-2-propylpentyl]-2-(2-ethylcyclohepta-1,4,6-trien-1-yl)penta-2,4-dienamide
CID 144756986
4-ethyloctane;1-methyl-4-[(3E)-penta-1,3-dien-3-yl]-2-propylbenzene
CID 144921348
[2-methyl-5-[(3E)-penta-1,3-dien-3-yl]phenyl]methanimine
CID 145262211
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]triphenylene
CID 142607186
1-(3-heptan-4-ylphenyl)ethenamine;1,1,1-trifluoropentane
CID 154668730
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
1-hex-1-en-2-yl-3-propan-2-ylbenzene
CID 160544423
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene?
The IUPAC name of 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene (CID 144757016) is 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene.
What is the SMILES notation for 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene?
The canonical SMILES for 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene is C=C/C(=C\C)c1cccc(C(C)C(CCC)CCC(F)F)c1.
What is the InChIKey of 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene?
The InChIKey is DCMHQVJIPKMMAW-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H28F2/c1-5-9-17(12-13-20(21)22)15(4)18-10-8-11-19(14-18)16(6-2)7-3/h6-8,10-11,14-15,17,20H,2,5,9,12-13H2,1,3-4H3/b16-7+.
What are the key properties of 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene?
1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene has a molecular weight of 306.44 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-3-propylhexan-2-yl)-3-[(3E)-penta-1,3-dien-3-yl]benzene is sourced from PubChem (CID 144757016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).