1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene

C11H12F2O — CID 130512826

IUPAC1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene
SMILESC/C=C/COc1cc(F)c(F)cc1C
InChIInChI=1S/C11H12F2O/c1-3-4-5-14-11-7-10(13)9(12)6-8(11)2/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyVRBOCEQBDYQJOD-ONEGZZNKSA-N
MW198.21 g/mol
LogP3.23
Rot. Bonds3

About 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene

1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene (PubChem CID 130512826) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene
PubChem CID130512826
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene
SMILESC/C=C/COc1cc(F)c(F)cc1C
InChIInChI=1S/C11H12F2O/c1-3-4-5-14-11-7-10(13)9(12)6-8(11)2/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyVRBOCEQBDYQJOD-ONEGZZNKSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-but-2-enoxy]-3-methylphenol
CID 131233289
5-[(E)-but-2-enoxy]-2,4-difluoroaniline
CID 131235553
4-[(E)-but-2-enoxy]-2-chloro-5-methylpyridine
CID 83270118
1-[(E)-but-2-enoxy]-2-methylbenzene
CID 60773432
4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide
CID 82919148
1,4-dimethyl-2,5-bis[(2E)-penta-2,4-dienoxy]benzene
CID 58282064
[2-[(E)-but-2-enoxy]-5-fluorophenyl]boronic acid
CID 43145388
2-[(E)-but-2-enoxy]-4-chlorobenzonitrile
CID 63093930
1-[4-[(E)-but-2-enoxy]-3-fluorophenyl]butan-2-amine
CID 107693440
4-[(E)-but-2-enoxy]-5-tert-butyl-2-methylbenzenesulfonamide
CID 82914387
1,2-difluoro-4-[(4-iodophenyl)methoxy]-5-methylbenzene
CID 114276771
1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene
CID 170380762

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene?
The IUPAC name of 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene (CID 130512826) is 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene.
What is the SMILES notation for 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene?
The canonical SMILES for 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene is C/C=C/COc1cc(F)c(F)cc1C.
What is the InChIKey of 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene?
The InChIKey is VRBOCEQBDYQJOD-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12F2O/c1-3-4-5-14-11-7-10(13)9(12)6-8(11)2/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene?
1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene has a molecular weight of 198.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoxy]-4,5-difluoro-2-methylbenzene is sourced from PubChem (CID 130512826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).