2,2-difluoro-4-methylheptan-3-one

C8H14F2O — CID 90476959

IUPAC2,2-difluoro-4-methylheptan-3-one
SMILESCCCC(C)C(=O)C(C)(F)F
InChIInChI=1S/C8H14F2O/c1-4-5-6(2)7(11)8(3,9)10/h6H,4-5H2,1-3H3
InChIKeyOQUISTDZLJATPV-UHFFFAOYSA-N
MW164.19 g/mol
LogP2.65
Rot. Bonds4

About 2,2-difluoro-4-methylheptan-3-one

2,2-difluoro-4-methylheptan-3-one (PubChem CID 90476959) has the molecular formula C8H14F2O and a molecular weight of 164.19 g/mol. Its IUPAC name is 2,2-difluoro-4-methylheptan-3-one.

Molecular Properties

Compound Name2,2-difluoro-4-methylheptan-3-one
PubChem CID90476959
Molecular FormulaC8H14F2O
Molecular Weight164.19 g/mol
Exact Mass164.10
IUPAC Name2,2-difluoro-4-methylheptan-3-one
SMILESCCCC(C)C(=O)C(C)(F)F
InChIInChI=1S/C8H14F2O/c1-4-5-6(2)7(11)8(3,9)10/h6H,4-5H2,1-3H3
InChIKeyOQUISTDZLJATPV-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methylheptan-3-one?
The IUPAC name of 2,2-difluoro-4-methylheptan-3-one (CID 90476959) is 2,2-difluoro-4-methylheptan-3-one.
What is the SMILES notation for 2,2-difluoro-4-methylheptan-3-one?
The canonical SMILES for 2,2-difluoro-4-methylheptan-3-one is CCCC(C)C(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-4-methylheptan-3-one?
The InChIKey is OQUISTDZLJATPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O/c1-4-5-6(2)7(11)8(3,9)10/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-difluoro-4-methylheptan-3-one?
2,2-difluoro-4-methylheptan-3-one has a molecular weight of 164.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methylheptan-3-one is sourced from PubChem (CID 90476959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).