(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate

C5ClF7O2 — CID 15655236

IUPAC(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=C(F)F)C(F)(F)Cl)C(F)(F)F
InChIInChI=1S/C5ClF7O2/c6-4(9,10)1(2(7)8)15-3(14)5(11,12)13
InChIKeyXHHUNBUQSROSDJ-UHFFFAOYSA-N
MW260.49 g/mol
LogP3.03
Rot. Bonds2

About (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate

(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate (PubChem CID 15655236) has the molecular formula C5ClF7O2 and a molecular weight of 260.49 g/mol. Its IUPAC name is (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate
PubChem CID15655236
Molecular FormulaC5ClF7O2
Molecular Weight260.49 g/mol
Exact Mass259.95
IUPAC Name(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=C(F)F)C(F)(F)Cl)C(F)(F)F
InChIInChI=1S/C5ClF7O2/c6-4(9,10)1(2(7)8)15-3(14)5(11,12)13
InChIKeyXHHUNBUQSROSDJ-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloroperfluoropropyl trifluoroacetate
CID 23236291
1,1,3,3,3-Pentafluoroprop-1-en-2-yl 2,2,2-trifluoroacetate
CID 14148855
Tetrafluorochloroisopropenyl trifluoroacetate
CID 129804897

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate (CID 15655236) is (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate is O=C(OC(=C(F)F)C(F)(F)Cl)C(F)(F)F.
What is the InChIKey of (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is XHHUNBUQSROSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5ClF7O2/c6-4(9,10)1(2(7)8)15-3(14)5(11,12)13.
What are the key properties of (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate?
(3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 260.49 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,1,3,3-tetrafluoroprop-1-en-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 15655236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).