1,1,1-trifluoro-3-methylpentan-2-one

C6H9F3O — CID 14900063

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

About 1,1,1-trifluoro-3-methylpentan-2-one

1,1,1-trifluoro-3-methylpentan-2-one (PubChem CID 14900063) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylpentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methylpentan-2-one
PubChem CID14900063
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name1,1,1-trifluoro-3-methylpentan-2-one
SMILESCCC(C)C(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O/c1-3-4(2)5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyKMBBIOJICYHJRQ-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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Related Compounds

3-Methylpentan-2-One
CID 11262
2-Pentanone, 3-ethyl-
CID 80224
1-(3,3-Difluorocyclobutyl)ethan-1-one
CID 58356078
1,1,1-Trifluoro-3-methylbutan-2-one
CID 238398
3-Methyl-2-pentanone, (3S)-
CID 6994393
4,4-Difluoro-2-pentanone
CID 13053133
1,1,1-Trifluoro-2-methylpentan-3-one
CID 23236314
5,5-Difluoropentan-2-one
CID 79423708
5,5-Difluoro-4-methylpentan-2-one
CID 145874762
3-Methyl-2-pentanone, (3R)-
CID 6999802
Methyltrifluoromethylacetone
CID 45085581
1,1,1,2,2-Pentafluoro-5-methylhexan-3-one
CID 57137291

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methylpentan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-methylpentan-2-one (CID 14900063) is 1,1,1-trifluoro-3-methylpentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-methylpentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-methylpentan-2-one is CCC(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methylpentan-2-one?
The InChIKey is KMBBIOJICYHJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O/c1-3-4(2)5(10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methylpentan-2-one?
1,1,1-trifluoro-3-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-3-methylpentan-2-one is sourced from PubChem (CID 14900063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).