1,1-difluoro-4-methylheptan-2-one

C8H14F2O — CID 112574315

IUPAC1,1-difluoro-4-methylheptan-2-one
SMILESCCCC(C)CC(=O)C(F)F
InChIInChI=1S/C8H14F2O/c1-3-4-6(2)5-7(11)8(9)10/h6,8H,3-5H2,1-2H3
InChIKeyCVEHSZNZDSCNER-UHFFFAOYSA-N
MW164.19 g/mol
LogP2.65
Rot. Bonds5

About 1,1-difluoro-4-methylheptan-2-one

1,1-difluoro-4-methylheptan-2-one (PubChem CID 112574315) has the molecular formula C8H14F2O and a molecular weight of 164.19 g/mol. Its IUPAC name is 1,1-difluoro-4-methylheptan-2-one.

Molecular Properties

Compound Name1,1-difluoro-4-methylheptan-2-one
PubChem CID112574315
Molecular FormulaC8H14F2O
Molecular Weight164.19 g/mol
Exact Mass164.10
IUPAC Name1,1-difluoro-4-methylheptan-2-one
SMILESCCCC(C)CC(=O)C(F)F
InChIInChI=1S/C8H14F2O/c1-3-4-6(2)5-7(11)8(9)10/h6,8H,3-5H2,1-2H3
InChIKeyCVEHSZNZDSCNER-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Related Compounds

5-methyl-2-(methylamino)octan-3-one
CID 116564979
ethane;4-methylheptan-2-one
CID 142986053
3-methylhexanoate
CID 22322574
7-amino-4-methylundecan-6-one
CID 116556730
5-methyloctane-2,3-dione
CID 20560355
11-amino-4,7-dimethyldodecan-6-one
CID 116574232
(3R)-N,N,3-trimethylhexanamide
CID 170848594
(6R)-6-methylnonane-2,4-dione
CID 98210989
1-cyclohexyl-1-hydroxy-4-methylheptan-2-one
CID 103457590
3-methyl-N-propylhexanamide
CID 143315126
3-ethyl-3-hydroxy-6-methylnonan-4-one
CID 103447100
6-amino-3-methylnonan-5-one
CID 116554552

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methylheptan-2-one?
The IUPAC name of 1,1-difluoro-4-methylheptan-2-one (CID 112574315) is 1,1-difluoro-4-methylheptan-2-one.
What is the SMILES notation for 1,1-difluoro-4-methylheptan-2-one?
The canonical SMILES for 1,1-difluoro-4-methylheptan-2-one is CCCC(C)CC(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-4-methylheptan-2-one?
The InChIKey is CVEHSZNZDSCNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O/c1-3-4-6(2)5-7(11)8(9)10/h6,8H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-4-methylheptan-2-one?
1,1-difluoro-4-methylheptan-2-one has a molecular weight of 164.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methylheptan-2-one is sourced from PubChem (CID 112574315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).