(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate

C5ClF9O2 — CID 23236291

IUPAC(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5ClF9O2/c6-3(10,4(11,12)13)5(14,15)17-1(16)2(7,8)9
InChIKeyBHPGPKYXBLYUHM-UHFFFAOYSA-N
MW298.49 g/mol
LogP3.15
Rot. Bonds2

About (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate

(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate (PubChem CID 23236291) has the molecular formula C5ClF9O2 and a molecular weight of 298.49 g/mol. Its IUPAC name is (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate
PubChem CID23236291
Molecular FormulaC5ClF9O2
Molecular Weight298.49 g/mol
Exact Mass297.94
IUPAC Name(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5ClF9O2/c6-3(10,4(11,12)13)5(14,15)17-1(16)2(7,8)9
InChIKeyBHPGPKYXBLYUHM-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate (CID 23236291) is (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate is O=C(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate?
The InChIKey is BHPGPKYXBLYUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5ClF9O2/c6-3(10,4(11,12)13)5(14,15)17-1(16)2(7,8)9.
What are the key properties of (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate?
(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate has a molecular weight of 298.49 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 23236291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).