4,4,4-trifluoro-3-(fluoromethyl)butan-2-one

C5H6F4O — CID 141057354

IUPAC4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
SMILESCC(=O)C(CF)C(F)(F)F
InChIInChI=1S/C5H6F4O/c1-3(10)4(2-6)5(7,8)9/h4H,2H2,1H3
InChIKeyYMHZWQZKSLRYDA-UHFFFAOYSA-N
MW158.09 g/mol
LogP1.72
Rot. Bonds2

About 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one

4,4,4-trifluoro-3-(fluoromethyl)butan-2-one (PubChem CID 141057354) has the molecular formula C5H6F4O and a molecular weight of 158.09 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
PubChem CID141057354
Molecular FormulaC5H6F4O
Molecular Weight158.09 g/mol
Exact Mass158.04
IUPAC Name4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
SMILESCC(=O)C(CF)C(F)(F)F
InChIInChI=1S/C5H6F4O/c1-3(10)4(2-6)5(7,8)9/h4H,2H2,1H3
InChIKeyYMHZWQZKSLRYDA-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.09
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one (CID 141057354) is 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one is CC(=O)C(CF)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one?
The InChIKey is YMHZWQZKSLRYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O/c1-3(10)4(2-6)5(7,8)9/h4H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one?
4,4,4-trifluoro-3-(fluoromethyl)butan-2-one has a molecular weight of 158.09 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(fluoromethyl)butan-2-one is sourced from PubChem (CID 141057354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).