5,5-difluoro-2-methylhexan-3-one

C7H12F2O — CID 88577617

IUPAC5,5-difluoro-2-methylhexan-3-one
SMILESCC(C)C(=O)CC(C)(F)F
InChIInChI=1S/C7H12F2O/c1-5(2)6(10)4-7(3,8)9/h5H,4H2,1-3H3
InChIKeyFFBOAVXFGFICDA-UHFFFAOYSA-N
MW150.17 g/mol
LogP2.26
Rot. Bonds3

About 5,5-difluoro-2-methylhexan-3-one

5,5-difluoro-2-methylhexan-3-one (PubChem CID 88577617) has the molecular formula C7H12F2O and a molecular weight of 150.17 g/mol. Its IUPAC name is 5,5-difluoro-2-methylhexan-3-one.

Molecular Properties

Compound Name5,5-difluoro-2-methylhexan-3-one
PubChem CID88577617
Molecular FormulaC7H12F2O
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name5,5-difluoro-2-methylhexan-3-one
SMILESCC(C)C(=O)CC(C)(F)F
InChIInChI=1S/C7H12F2O/c1-5(2)6(10)4-7(3,8)9/h5H,4H2,1-3H3
InChIKeyFFBOAVXFGFICDA-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,5-dibromo-2-methylhexan-3-one
CID 88577615
2,2,5-trimethyl-4-oxohexanenitrile
CID 142310982
(Z)-2,5,5,8-tetramethylnon-6-en-3-one
CID 130218616
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
N-(2,2-difluoropropyl)-2-methylpropanamide
CID 130436254
3,3-difluoro-N,N-dimethylbutanamide
CID 130667654
N-[1-(2,5-dimethyl-4-oxohexan-2-yl)oxy-2-methylpropan-2-yl]-2-methylpropanamide
CID 177228227
2-methyl-6-propan-2-yloxy-5,5-bis(propan-2-yloxymethyl)hexan-3-one
CID 159574495
2,5,5-trimethylundecane-3,6-dione
CID 87629470
2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
CID 170001080
3,3-difluorobutanoate;fluoromethane;hydron;methane
CID 159265772
4-chloro-1,1,1-trifluoropentan-3-one
CID 146236110

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-methylhexan-3-one?
The IUPAC name of 5,5-difluoro-2-methylhexan-3-one (CID 88577617) is 5,5-difluoro-2-methylhexan-3-one.
What is the SMILES notation for 5,5-difluoro-2-methylhexan-3-one?
The canonical SMILES for 5,5-difluoro-2-methylhexan-3-one is CC(C)C(=O)CC(C)(F)F.
What is the InChIKey of 5,5-difluoro-2-methylhexan-3-one?
The InChIKey is FFBOAVXFGFICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O/c1-5(2)6(10)4-7(3,8)9/h5H,4H2,1-3H3.
What are the key properties of 5,5-difluoro-2-methylhexan-3-one?
5,5-difluoro-2-methylhexan-3-one has a molecular weight of 150.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-methylhexan-3-one is sourced from PubChem (CID 88577617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).