1,1,2-trifluoro-4,4-dimethylpentan-3-one

C7H11F3O — CID 15507742

IUPAC1,1,2-trifluoro-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(F)C(F)F
InChIInChI=1S/C7H11F3O/c1-7(2,3)5(11)4(8)6(9)10/h4,6H,1-3H3
InChIKeyJRDMOPHHBRMKNQ-UHFFFAOYSA-N
MW168.16 g/mol
LogP2.20
Rot. Bonds2

About 1,1,2-trifluoro-4,4-dimethylpentan-3-one

1,1,2-trifluoro-4,4-dimethylpentan-3-one (PubChem CID 15507742) has the molecular formula C7H11F3O and a molecular weight of 168.16 g/mol. Its IUPAC name is 1,1,2-trifluoro-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1,1,2-trifluoro-4,4-dimethylpentan-3-one
PubChem CID15507742
Molecular FormulaC7H11F3O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name1,1,2-trifluoro-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(F)C(F)F
InChIInChI=1S/C7H11F3O/c1-7(2,3)5(11)4(8)6(9)10/h4,6H,1-3H3
InChIKeyJRDMOPHHBRMKNQ-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4,4-dimethylpentan-3-one?
The IUPAC name of 1,1,2-trifluoro-4,4-dimethylpentan-3-one (CID 15507742) is 1,1,2-trifluoro-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1,1,2-trifluoro-4,4-dimethylpentan-3-one?
The canonical SMILES for 1,1,2-trifluoro-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(F)C(F)F.
What is the InChIKey of 1,1,2-trifluoro-4,4-dimethylpentan-3-one?
The InChIKey is JRDMOPHHBRMKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O/c1-7(2,3)5(11)4(8)6(9)10/h4,6H,1-3H3.
What are the key properties of 1,1,2-trifluoro-4,4-dimethylpentan-3-one?
1,1,2-trifluoro-4,4-dimethylpentan-3-one has a molecular weight of 168.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4,4-dimethylpentan-3-one is sourced from PubChem (CID 15507742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).