2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one

C12H14F2O — CID 142960653

IUPAC2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one
SMILESCc1cccc(C(=O)C(F)(F)C(C)C)c1
InChIInChI=1S/C12H14F2O/c1-8(2)12(13,14)11(15)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChIKeyDOBCKKJRCPLHQK-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.47
Rot. Bonds3

About 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one

2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one (PubChem CID 142960653) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one
PubChem CID142960653
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one
SMILESCc1cccc(C(=O)C(F)(F)C(C)C)c1
InChIInChI=1S/C12H14F2O/c1-8(2)12(13,14)11(15)10-6-4-5-9(3)7-10/h4-8H,1-3H3
InChIKeyDOBCKKJRCPLHQK-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one?
The IUPAC name of 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one (CID 142960653) is 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one.
What is the SMILES notation for 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one?
The canonical SMILES for 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one is Cc1cccc(C(=O)C(F)(F)C(C)C)c1.
What is the InChIKey of 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one?
The InChIKey is DOBCKKJRCPLHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-8(2)12(13,14)11(15)10-6-4-5-9(3)7-10/h4-8H,1-3H3.
What are the key properties of 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one?
2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one has a molecular weight of 212.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one is sourced from PubChem (CID 142960653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).