3-methyl-3-(trifluoromethyl)pentan-2-one

C7H11F3O — CID 21051695

IUPAC3-methyl-3-(trifluoromethyl)pentan-2-one
SMILESCCC(C)(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H11F3O/c1-4-6(3,5(2)11)7(8,9)10/h4H2,1-3H3
InChIKeyKUWIQJIHUJDIIA-UHFFFAOYSA-N
MW168.16 g/mol
LogP2.55
Rot. Bonds2

About 3-methyl-3-(trifluoromethyl)pentan-2-one

3-methyl-3-(trifluoromethyl)pentan-2-one (PubChem CID 21051695) has the molecular formula C7H11F3O and a molecular weight of 168.16 g/mol. Its IUPAC name is 3-methyl-3-(trifluoromethyl)pentan-2-one.

Molecular Properties

Compound Name3-methyl-3-(trifluoromethyl)pentan-2-one
PubChem CID21051695
Molecular FormulaC7H11F3O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name3-methyl-3-(trifluoromethyl)pentan-2-one
SMILESCCC(C)(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H11F3O/c1-4-6(3,5(2)11)7(8,9)10/h4H2,1-3H3
InChIKeyKUWIQJIHUJDIIA-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(trifluoromethyl)pentan-2-one?
The IUPAC name of 3-methyl-3-(trifluoromethyl)pentan-2-one (CID 21051695) is 3-methyl-3-(trifluoromethyl)pentan-2-one.
What is the SMILES notation for 3-methyl-3-(trifluoromethyl)pentan-2-one?
The canonical SMILES for 3-methyl-3-(trifluoromethyl)pentan-2-one is CCC(C)(C(C)=O)C(F)(F)F.
What is the InChIKey of 3-methyl-3-(trifluoromethyl)pentan-2-one?
The InChIKey is KUWIQJIHUJDIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O/c1-4-6(3,5(2)11)7(8,9)10/h4H2,1-3H3.
What are the key properties of 3-methyl-3-(trifluoromethyl)pentan-2-one?
3-methyl-3-(trifluoromethyl)pentan-2-one has a molecular weight of 168.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(trifluoromethyl)pentan-2-one is sourced from PubChem (CID 21051695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).