4,4-difluoro-1-phenylbutan-1-one

C10H10F2O — CID 79428888

IUPAC4,4-difluoro-1-phenylbutan-1-one
SMILESO=C(CCC(F)F)c1ccccc1
InChIInChI=1S/C10H10F2O/c11-10(12)7-6-9(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyVDZXTNCQBSBFQH-UHFFFAOYSA-N
MW184.19 g/mol
LogP2.91
Rot. Bonds4

About 4,4-difluoro-1-phenylbutan-1-one

4,4-difluoro-1-phenylbutan-1-one (PubChem CID 79428888) has the molecular formula C10H10F2O and a molecular weight of 184.19 g/mol. Its IUPAC name is 4,4-difluoro-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-phenylbutan-1-one
PubChem CID79428888
Molecular FormulaC10H10F2O
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4,4-difluoro-1-phenylbutan-1-one
SMILESO=C(CCC(F)F)c1ccccc1
InChIInChI=1S/C10H10F2O/c11-10(12)7-6-9(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKeyVDZXTNCQBSBFQH-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-phenylbutan-1-one?
The IUPAC name of 4,4-difluoro-1-phenylbutan-1-one (CID 79428888) is 4,4-difluoro-1-phenylbutan-1-one.
What is the SMILES notation for 4,4-difluoro-1-phenylbutan-1-one?
The canonical SMILES for 4,4-difluoro-1-phenylbutan-1-one is O=C(CCC(F)F)c1ccccc1.
What is the InChIKey of 4,4-difluoro-1-phenylbutan-1-one?
The InChIKey is VDZXTNCQBSBFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O/c11-10(12)7-6-9(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2.
What are the key properties of 4,4-difluoro-1-phenylbutan-1-one?
4,4-difluoro-1-phenylbutan-1-one has a molecular weight of 184.19 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-phenylbutan-1-one is sourced from PubChem (CID 79428888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).