1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one

C11H10F2O — CID 115780969

IUPAC1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C11H10F2O/c1-7(2)11(14)6-8-9(12)4-3-5-10(8)13/h3-5H,1,6H2,2H3
InChIKeyBDWSXJUAVMDBTI-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.65
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one

1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one (PubChem CID 115780969) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
PubChem CID115780969
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C11H10F2O/c1-7(2)11(14)6-8-9(12)4-3-5-10(8)13/h3-5H,1,6H2,2H3
InChIKeyBDWSXJUAVMDBTI-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one
CID 115802901
2-(2,6-difluorophenyl)-N-(2-methylprop-2-enyl)acetamide
CID 114618657
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
1-(2,6-difluorophenyl)-4-methylpent-3-en-2-one
CID 115780770
acetyl 2-(2,6-difluorophenyl)acetate
CID 22626736
1-(2-fluoro-6-methylphenyl)propan-2-one
CID 84765067
1-(2-ethenyl-6-fluorophenyl)propan-2-one
CID 160689152
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894
1-(2,3-dichlorophenyl)-3-methylbut-3-en-2-one
CID 107308061
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
1-[2-(bromomethyl)-6-fluorophenyl]propan-2-one
CID 130968306
N-[(2,6-difluorophenyl)methyl]-N-methylacetamide
CID 166206862

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one (CID 115780969) is 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one?
The InChIKey is BDWSXJUAVMDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c1-7(2)11(14)6-8-9(12)4-3-5-10(8)13/h3-5H,1,6H2,2H3.
What are the key properties of 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one?
1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one has a molecular weight of 196.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 115780969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).