1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one

C7H2F12O — CID 13311113

IUPAC1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2F12O/c8-4(9,10)2(5(11,12)13)1(20)3(6(14,15)16)7(17,18)19/h2-3H
InChIKeyLQLYOVJTECINPW-UHFFFAOYSA-N
MW330.07 g/mol
LogP4.04
Rot. Bonds2

About 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one

1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one (PubChem CID 13311113) has the molecular formula C7H2F12O and a molecular weight of 330.07 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one
PubChem CID13311113
Molecular FormulaC7H2F12O
Molecular Weight330.07 g/mol
Exact Mass329.99
IUPAC Name1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2F12O/c8-4(9,10)2(5(11,12)13)1(20)3(6(14,15)16)7(17,18)19/h2-3H
InChIKeyLQLYOVJTECINPW-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.07
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one (CID 13311113) is 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one is O=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one?
The InChIKey is LQLYOVJTECINPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F12O/c8-4(9,10)2(5(11,12)13)1(20)3(6(14,15)16)7(17,18)19/h2-3H.
What are the key properties of 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one?
1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one has a molecular weight of 330.07 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-3-one is sourced from PubChem (CID 13311113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).