4-fluoro-4-methylhexan-2-one

C7H13FO — CID 126626777

IUPAC4-fluoro-4-methylhexan-2-one
SMILESCCC(C)(F)CC(C)=O
InChIInChI=1S/C7H13FO/c1-4-7(3,8)5-6(2)9/h4-5H2,1-3H3
InChIKeyDUQPTGWPICXDRN-UHFFFAOYSA-N
MW132.18 g/mol
LogP2.10
Rot. Bonds3

About 4-fluoro-4-methylhexan-2-one

4-fluoro-4-methylhexan-2-one (PubChem CID 126626777) has the molecular formula C7H13FO and a molecular weight of 132.18 g/mol. Its IUPAC name is 4-fluoro-4-methylhexan-2-one.

Molecular Properties

Compound Name4-fluoro-4-methylhexan-2-one
PubChem CID126626777
Molecular FormulaC7H13FO
Molecular Weight132.18 g/mol
Exact Mass132.10
IUPAC Name4-fluoro-4-methylhexan-2-one
SMILESCCC(C)(F)CC(C)=O
InChIInChI=1S/C7H13FO/c1-4-7(3,8)5-6(2)9/h4-5H2,1-3H3
InChIKeyDUQPTGWPICXDRN-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;3-fluoro-3-methylpentane;pentan-2-one
CID 142363622
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
4-hydroxy-4-methylpentan-2-one
CID 87257073
CID 159178711
CID 159178711
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
(4R)-4-ethyl-4-hydroxy-6,6-dimethylheptane-2,5-dione
CID 163696091
sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
CID 54611412
2-methyl-4-oxopentan-2-olate
CID 101443169
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
4-amino-5-fluoro-4-methylpentan-2-one
CID 155006438
4-amino-4-methylpentan-2-one;ethane
CID 142087513

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methylhexan-2-one?
The IUPAC name of 4-fluoro-4-methylhexan-2-one (CID 126626777) is 4-fluoro-4-methylhexan-2-one.
What is the SMILES notation for 4-fluoro-4-methylhexan-2-one?
The canonical SMILES for 4-fluoro-4-methylhexan-2-one is CCC(C)(F)CC(C)=O.
What is the InChIKey of 4-fluoro-4-methylhexan-2-one?
The InChIKey is DUQPTGWPICXDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO/c1-4-7(3,8)5-6(2)9/h4-5H2,1-3H3.
What are the key properties of 4-fluoro-4-methylhexan-2-one?
4-fluoro-4-methylhexan-2-one has a molecular weight of 132.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methylhexan-2-one is sourced from PubChem (CID 126626777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).