1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene

C11H12F2 — CID 89273805

IUPAC1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene
SMILESC/C=C/Cc1ccc(C)c(F)c1F
InChIInChI=1S/C11H12F2/c1-3-4-5-9-7-6-8(2)10(12)11(9)13/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeySSRRPVVQRVJEEQ-ONEGZZNKSA-N
MW182.21 g/mol
LogP3.39
Rot. Bonds2

About 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene

1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene (PubChem CID 89273805) has the molecular formula C11H12F2 and a molecular weight of 182.21 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene
PubChem CID89273805
Molecular FormulaC11H12F2
Molecular Weight182.21 g/mol
Exact Mass182.09
IUPAC Name1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene
SMILESC/C=C/Cc1ccc(C)c(F)c1F
InChIInChI=1S/C11H12F2/c1-3-4-5-9-7-6-8(2)10(12)11(9)13/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeySSRRPVVQRVJEEQ-ONEGZZNKSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene (CID 89273805) is 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene is C/C=C/Cc1ccc(C)c(F)c1F.
What is the InChIKey of 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is SSRRPVVQRVJEEQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12F2/c1-3-4-5-9-7-6-8(2)10(12)11(9)13/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene?
1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 182.21 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 89273805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).