4-fluoro-3,3-bis(fluoromethyl)butan-2-one

C6H9F3O — CID 57069019

IUPAC4-fluoro-3,3-bis(fluoromethyl)butan-2-one
SMILESCC(=O)C(CF)(CF)CF
InChIInChI=1S/C6H9F3O/c1-5(10)6(2-7,3-8)4-9/h2-4H2,1H3
InChIKeyUMOHAXPHYCGZSR-UHFFFAOYSA-N
MW154.13 g/mol
LogP1.47
Rot. Bonds4

About 4-fluoro-3,3-bis(fluoromethyl)butan-2-one

4-fluoro-3,3-bis(fluoromethyl)butan-2-one (PubChem CID 57069019) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is 4-fluoro-3,3-bis(fluoromethyl)butan-2-one.

Molecular Properties

Compound Name4-fluoro-3,3-bis(fluoromethyl)butan-2-one
PubChem CID57069019
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name4-fluoro-3,3-bis(fluoromethyl)butan-2-one
SMILESCC(=O)C(CF)(CF)CF
InChIInChI=1S/C6H9F3O/c1-5(10)6(2-7,3-8)4-9/h2-4H2,1H3
InChIKeyUMOHAXPHYCGZSR-UHFFFAOYSA-N
XLogP1.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-bis(fluoromethyl)butan-2-one?
The IUPAC name of 4-fluoro-3,3-bis(fluoromethyl)butan-2-one (CID 57069019) is 4-fluoro-3,3-bis(fluoromethyl)butan-2-one.
What is the SMILES notation for 4-fluoro-3,3-bis(fluoromethyl)butan-2-one?
The canonical SMILES for 4-fluoro-3,3-bis(fluoromethyl)butan-2-one is CC(=O)C(CF)(CF)CF.
What is the InChIKey of 4-fluoro-3,3-bis(fluoromethyl)butan-2-one?
The InChIKey is UMOHAXPHYCGZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O/c1-5(10)6(2-7,3-8)4-9/h2-4H2,1H3.
What are the key properties of 4-fluoro-3,3-bis(fluoromethyl)butan-2-one?
4-fluoro-3,3-bis(fluoromethyl)butan-2-one has a molecular weight of 154.13 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-bis(fluoromethyl)butan-2-one is sourced from PubChem (CID 57069019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).