4,4,4-trifluoro-1-propan-2-yloxybutan-2-one

C7H11F3O2 — CID 79568383

IUPAC4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
SMILESCC(C)OCC(=O)CC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(2)12-4-6(11)3-7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyCFQPAIXBOOYRAY-UHFFFAOYSA-N
MW184.16 g/mol
LogP1.93
Rot. Bonds4

About 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one

4,4,4-trifluoro-1-propan-2-yloxybutan-2-one (PubChem CID 79568383) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
PubChem CID79568383
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
SMILESCC(C)OCC(=O)CC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(2)12-4-6(11)3-7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyCFQPAIXBOOYRAY-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one (CID 79568383) is 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one is CC(C)OCC(=O)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one?
The InChIKey is CFQPAIXBOOYRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-5(2)12-4-6(11)3-7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one?
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one has a molecular weight of 184.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-propan-2-yloxybutan-2-one is sourced from PubChem (CID 79568383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).