4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one

C12H14F2O2 — CID 54407973

IUPAC4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one
SMILESCC(COC(F)F)CC(=O)c1ccccc1
InChIInChI=1S/C12H14F2O2/c1-9(8-16-12(13)14)7-11(15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyVSCLGVIEDNBYJJ-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.13
Rot. Bonds6

About 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one

4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one (PubChem CID 54407973) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one
PubChem CID54407973
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one
SMILESCC(COC(F)F)CC(=O)c1ccccc1
InChIInChI=1S/C12H14F2O2/c1-9(8-16-12(13)14)7-11(15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyVSCLGVIEDNBYJJ-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one?
The IUPAC name of 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one (CID 54407973) is 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one?
The canonical SMILES for 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one is CC(COC(F)F)CC(=O)c1ccccc1.
What is the InChIKey of 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one?
The InChIKey is VSCLGVIEDNBYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-9(8-16-12(13)14)7-11(15)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one?
4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one has a molecular weight of 228.24 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 54407973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).