1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene

C11H10F2 — CID 142393567

IUPAC1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene
SMILESC=CC(=C)c1cc(F)c(F)cc1C
InChIInChI=1S/C11H10F2/c1-4-7(2)9-6-11(13)10(12)5-8(9)3/h4-6H,1-2H2,3H3
InChIKeyBFBBUEWJXIIVPX-UHFFFAOYSA-N
MW180.20 g/mol
LogP3.47
Rot. Bonds2

About 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene

1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene (PubChem CID 142393567) has the molecular formula C11H10F2 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene
PubChem CID142393567
Molecular FormulaC11H10F2
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene
SMILESC=CC(=C)c1cc(F)c(F)cc1C
InChIInChI=1S/C11H10F2/c1-4-7(2)9-6-11(13)10(12)5-8(9)3/h4-6H,1-2H2,3H3
InChIKeyBFBBUEWJXIIVPX-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene (CID 142393567) is 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene is C=CC(=C)c1cc(F)c(F)cc1C.
What is the InChIKey of 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene?
The InChIKey is BFBBUEWJXIIVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2/c1-4-7(2)9-6-11(13)10(12)5-8(9)3/h4-6H,1-2H2,3H3.
What are the key properties of 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene?
1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene has a molecular weight of 180.20 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-4,5-difluoro-2-methylbenzene is sourced from PubChem (CID 142393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).