1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one

C10H17F3O2 — CID 176877360

IUPAC1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one
SMILESCC(C)OCC(C(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-6(2)9(14)8(10(11,12)13)5-15-7(3)4/h6-8H,5H2,1-4H3
InChIKeyJHYWTFNTMOSZFK-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.82
Rot. Bonds5

About 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one

1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one (PubChem CID 176877360) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one
PubChem CID176877360
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Name1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one
SMILESCC(C)OCC(C(=O)C(C)C)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-6(2)9(14)8(10(11,12)13)5-15-7(3)4/h6-8H,5H2,1-4H3
InChIKeyJHYWTFNTMOSZFK-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one?
The IUPAC name of 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one (CID 176877360) is 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one is CC(C)OCC(C(=O)C(C)C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one?
The InChIKey is JHYWTFNTMOSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-6(2)9(14)8(10(11,12)13)5-15-7(3)4/h6-8H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one?
1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one has a molecular weight of 226.24 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-2-(propan-2-yloxymethyl)pentan-3-one is sourced from PubChem (CID 176877360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).