(1-acetyloxy-2,2,2-trifluoroethyl) acetate

C6H7F3O4 — CID 14469419

IUPAC(1-acetyloxy-2,2,2-trifluoroethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C6H7F3O4/c1-3(10)12-5(6(7,8)9)13-4(2)11/h5H,1-2H3
InChIKeyNFEGFEWIZCFFEQ-UHFFFAOYSA-N
MW200.11 g/mol
LogP1.00
Rot. Bonds2

About (1-acetyloxy-2,2,2-trifluoroethyl) acetate

(1-acetyloxy-2,2,2-trifluoroethyl) acetate (PubChem CID 14469419) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is (1-acetyloxy-2,2,2-trifluoroethyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2,2,2-trifluoroethyl) acetate
PubChem CID14469419
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Name(1-acetyloxy-2,2,2-trifluoroethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C6H7F3O4/c1-3(10)12-5(6(7,8)9)13-4(2)11/h5H,1-2H3
InChIKeyNFEGFEWIZCFFEQ-UHFFFAOYSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2,2,2-trifluoroethyl) acetate?
The IUPAC name of (1-acetyloxy-2,2,2-trifluoroethyl) acetate (CID 14469419) is (1-acetyloxy-2,2,2-trifluoroethyl) acetate.
What is the SMILES notation for (1-acetyloxy-2,2,2-trifluoroethyl) acetate?
The canonical SMILES for (1-acetyloxy-2,2,2-trifluoroethyl) acetate is CC(=O)OC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (1-acetyloxy-2,2,2-trifluoroethyl) acetate?
The InChIKey is NFEGFEWIZCFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c1-3(10)12-5(6(7,8)9)13-4(2)11/h5H,1-2H3.
What are the key properties of (1-acetyloxy-2,2,2-trifluoroethyl) acetate?
(1-acetyloxy-2,2,2-trifluoroethyl) acetate has a molecular weight of 200.11 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2,2,2-trifluoroethyl) acetate is sourced from PubChem (CID 14469419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).