1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene

C12H12F2 — CID 145480529

IUPAC1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene
SMILESC=C(F)/C(=C(\C)F)c1ccc(C)cc1
InChIInChI=1S/C12H12F2/c1-8-4-6-11(7-5-8)12(9(2)13)10(3)14/h4-7H,2H2,1,3H3/b12-10-
InChIKeyXDTLNMRYCMAPLZ-BENRWUELSA-N
MW194.22 g/mol
LogP4.18
Rot. Bonds2

About 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene

1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene (PubChem CID 145480529) has the molecular formula C12H12F2 and a molecular weight of 194.22 g/mol. Its IUPAC name is 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene
PubChem CID145480529
Molecular FormulaC12H12F2
Molecular Weight194.22 g/mol
Exact Mass194.09
IUPAC Name1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene
SMILESC=C(F)/C(=C(\C)F)c1ccc(C)cc1
InChIInChI=1S/C12H12F2/c1-8-4-6-11(7-5-8)12(9(2)13)10(3)14/h4-7H,2H2,1,3H3/b12-10-
InChIKeyXDTLNMRYCMAPLZ-BENRWUELSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 54.18
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-[2,5-dimethyl-4-(4-methylphenyl)hexa-2,4-dien-3-yl]-4-methylbenzene
CID 132538169
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
2-(4-methylphenyl)prop-2-enoyl fluoride
CID 175147814
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
cyclobutane;ethane;1-methyl-4-prop-1-en-2-ylbenzene
CID 177043562
1-methyl-4-prop-1-en-2-ylbenzene
CID 90700010
ethane;1-methyl-4-[3-(4-methylphenyl)but-2-en-2-yl]benzene
CID 91583110
1-methyl-4-(4-prop-1-en-2-ylphenoxy)benzene
CID 147989654
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
potassium 1-(4-methylphenyl)ethenolate
CID 101141531
1-(4-methylphenyl)ethenyl N-methylethanimidothioate
CID 90743925
1-methyl-4-prop-1-en-2-ylbenzene;1,2,4-trimethylbenzene
CID 143923034

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene?
The IUPAC name of 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene (CID 145480529) is 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene.
What is the SMILES notation for 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene?
The canonical SMILES for 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene is C=C(F)/C(=C(\C)F)c1ccc(C)cc1.
What is the InChIKey of 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene?
The InChIKey is XDTLNMRYCMAPLZ-BENRWUELSA-N. The full InChI is InChI=1S/C12H12F2/c1-8-4-6-11(7-5-8)12(9(2)13)10(3)14/h4-7H,2H2,1,3H3/b12-10-.
What are the key properties of 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene?
1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene has a molecular weight of 194.22 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-2,4-difluoropenta-1,3-dien-3-yl]-4-methylbenzene is sourced from PubChem (CID 145480529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).