1,1,1-trifluoro-4-methylpentan-2-one

C6H9F3O — CID 13233786

IUPAC1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)CC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-4(2)3-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyCBGWZIHLHBYIHY-UHFFFAOYSA-N
MW154.13 g/mol
LogP2.16
Rot. Bonds2

About 1,1,1-trifluoro-4-methylpentan-2-one

1,1,1-trifluoro-4-methylpentan-2-one (PubChem CID 13233786) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylpentan-2-one
PubChem CID13233786
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)CC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-4(2)3-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyCBGWZIHLHBYIHY-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylpentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methylpentan-2-one (CID 13233786) is 1,1,1-trifluoro-4-methylpentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methylpentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methylpentan-2-one is CC(C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylpentan-2-one?
The InChIKey is CBGWZIHLHBYIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O/c1-4(2)3-5(10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methylpentan-2-one?
1,1,1-trifluoro-4-methylpentan-2-one has a molecular weight of 154.13 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylpentan-2-one is sourced from PubChem (CID 13233786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).