5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one

C6H6F6O — CID 18454850

IUPAC5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one
SMILESCC(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h4H,2H2,1H3
InChIKeyZSXYLWZKLDKOMD-UHFFFAOYSA-N
MW208.10 g/mol
LogP2.71
Rot. Bonds2

About 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one

5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one (PubChem CID 18454850) has the molecular formula C6H6F6O and a molecular weight of 208.10 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one
PubChem CID18454850
Molecular FormulaC6H6F6O
Molecular Weight208.10 g/mol
Exact Mass208.03
IUPAC Name5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one
SMILESCC(=O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h4H,2H2,1H3
InChIKeyZSXYLWZKLDKOMD-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one (CID 18454850) is 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one is CC(=O)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one?
The InChIKey is ZSXYLWZKLDKOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O/c1-3(13)2-4(5(7,8)9)6(10,11)12/h4H,2H2,1H3.
What are the key properties of 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one?
5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one has a molecular weight of 208.10 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-one is sourced from PubChem (CID 18454850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).