1-fluoro-2,2,4,4-tetramethylpentan-3-one

C9H17FO — CID 13238886

IUPAC1-fluoro-2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)CF
InChIInChI=1S/C9H17FO/c1-8(2,3)7(11)9(4,5)6-10/h6H2,1-5H3
InChIKeyZFSSYBFXOVPTAH-UHFFFAOYSA-N
MW160.23 g/mol
LogP2.60
Rot. Bonds2

About 1-fluoro-2,2,4,4-tetramethylpentan-3-one

1-fluoro-2,2,4,4-tetramethylpentan-3-one (PubChem CID 13238886) has the molecular formula C9H17FO and a molecular weight of 160.23 g/mol. Its IUPAC name is 1-fluoro-2,2,4,4-tetramethylpentan-3-one.

Molecular Properties

Compound Name1-fluoro-2,2,4,4-tetramethylpentan-3-one
PubChem CID13238886
Molecular FormulaC9H17FO
Molecular Weight160.23 g/mol
Exact Mass160.13
IUPAC Name1-fluoro-2,2,4,4-tetramethylpentan-3-one
SMILESCC(C)(C)C(=O)C(C)(C)CF
InChIInChI=1S/C9H17FO/c1-8(2,3)7(11)9(4,5)6-10/h6H2,1-5H3
InChIKeyZFSSYBFXOVPTAH-UHFFFAOYSA-N
XLogP2.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,2,4,4-tetramethylpentan-3-one?
The IUPAC name of 1-fluoro-2,2,4,4-tetramethylpentan-3-one (CID 13238886) is 1-fluoro-2,2,4,4-tetramethylpentan-3-one.
What is the SMILES notation for 1-fluoro-2,2,4,4-tetramethylpentan-3-one?
The canonical SMILES for 1-fluoro-2,2,4,4-tetramethylpentan-3-one is CC(C)(C)C(=O)C(C)(C)CF.
What is the InChIKey of 1-fluoro-2,2,4,4-tetramethylpentan-3-one?
The InChIKey is ZFSSYBFXOVPTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO/c1-8(2,3)7(11)9(4,5)6-10/h6H2,1-5H3.
What are the key properties of 1-fluoro-2,2,4,4-tetramethylpentan-3-one?
1-fluoro-2,2,4,4-tetramethylpentan-3-one has a molecular weight of 160.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2,4,4-tetramethylpentan-3-one is sourced from PubChem (CID 13238886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).