[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate

C12H19F3O4 — CID 88573939

IUPAC[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-5-11(3,4)10(17)19-8(2)9(16)18-7-6-12(13,14)15/h8H,5-7H2,1-4H3
InChIKeyCNXQYTFSDRUQPP-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds6

About [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate

[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 88573939) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
PubChem CID88573939
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-5-11(3,4)10(17)19-8(2)9(16)18-7-6-12(13,14)15/h8H,5-7H2,1-4H3
InChIKeyCNXQYTFSDRUQPP-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate (CID 88573939) is [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(=O)OCCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is CNXQYTFSDRUQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-5-11(3,4)10(17)19-8(2)9(16)18-7-6-12(13,14)15/h8H,5-7H2,1-4H3.
What are the key properties of [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate?
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 88573939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).