3-fluoro-4,4-dimethylpentan-2-one

C7H13FO — CID 13167249

IUPAC3-fluoro-4,4-dimethylpentan-2-one
SMILESCC(=O)C(F)C(C)(C)C
InChIInChI=1S/C7H13FO/c1-5(9)6(8)7(2,3)4/h6H,1-4H3
InChIKeyBOIPPXIHAFPCTR-UHFFFAOYSA-N
MW132.18 g/mol
LogP1.96
Rot. Bonds1

About 3-fluoro-4,4-dimethylpentan-2-one

3-fluoro-4,4-dimethylpentan-2-one (PubChem CID 13167249) has the molecular formula C7H13FO and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-fluoro-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3-fluoro-4,4-dimethylpentan-2-one
PubChem CID13167249
Molecular FormulaC7H13FO
Molecular Weight132.18 g/mol
Exact Mass132.10
IUPAC Name3-fluoro-4,4-dimethylpentan-2-one
SMILESCC(=O)C(F)C(C)(C)C
InChIInChI=1S/C7H13FO/c1-5(9)6(8)7(2,3)4/h6H,1-4H3
InChIKeyBOIPPXIHAFPCTR-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,4-dimethylpentan-2-one?
The IUPAC name of 3-fluoro-4,4-dimethylpentan-2-one (CID 13167249) is 3-fluoro-4,4-dimethylpentan-2-one.
What is the SMILES notation for 3-fluoro-4,4-dimethylpentan-2-one?
The canonical SMILES for 3-fluoro-4,4-dimethylpentan-2-one is CC(=O)C(F)C(C)(C)C.
What is the InChIKey of 3-fluoro-4,4-dimethylpentan-2-one?
The InChIKey is BOIPPXIHAFPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO/c1-5(9)6(8)7(2,3)4/h6H,1-4H3.
What are the key properties of 3-fluoro-4,4-dimethylpentan-2-one?
3-fluoro-4,4-dimethylpentan-2-one has a molecular weight of 132.18 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,4-dimethylpentan-2-one is sourced from PubChem (CID 13167249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).