1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one

C13H14F2O — CID 115802901

IUPAC1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H14F2O/c1-9(2)6-7-10(16)8-11-12(14)4-3-5-13(11)15/h3-5H,1,6-8H2,2H3
InChIKeyQTJJPCWQWXMMDE-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.43
Rot. Bonds5

About 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one

1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one (PubChem CID 115802901) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one
PubChem CID115802901
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H14F2O/c1-9(2)6-7-10(16)8-11-12(14)4-3-5-13(11)15/h3-5H,1,6-8H2,2H3
InChIKeyQTJJPCWQWXMMDE-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.43
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

1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
CID 115780969
1-(3-chloro-2-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473716
5-chloro-1-(2,6-difluorophenyl)pentan-2-one
CID 114931358
6-amino-1-(2,6-difluorophenyl)hexan-2-one
CID 114935403
2-(2,6-difluorophenyl)-N-(2-methylprop-2-enyl)acetamide
CID 114618657
1-(2,6-difluorophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024499
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
1-(2,6-difluorophenyl)-3-ethoxypropan-2-one
CID 114931357
1-(2,6-difluorophenyl)-4-methylpent-3-en-2-one
CID 115780770
acetyl 2-(2,6-difluorophenyl)acetate
CID 22626736
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one?
The IUPAC name of 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one (CID 115802901) is 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one is C=C(C)CCC(=O)Cc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one?
The InChIKey is QTJJPCWQWXMMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-9(2)6-7-10(16)8-11-12(14)4-3-5-13(11)15/h3-5H,1,6-8H2,2H3.
What are the key properties of 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one?
1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one has a molecular weight of 224.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one is sourced from PubChem (CID 115802901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).