2,2,3,4,4,4-hexafluorobutyl carbonochloridate

C5H3ClF6O2 — CID 112758175

IUPAC2,2,3,4,4,4-hexafluorobutyl carbonochloridate
SMILESO=C(Cl)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O2/c6-3(13)14-1-4(8,9)2(7)5(10,11)12/h2H,1H2
InChIKeyXFVROPNHPCBZCS-UHFFFAOYSA-N
MW244.52 g/mol
LogP2.90
Rot. Bonds3

About 2,2,3,4,4,4-hexafluorobutyl carbonochloridate

2,2,3,4,4,4-hexafluorobutyl carbonochloridate (PubChem CID 112758175) has the molecular formula C5H3ClF6O2 and a molecular weight of 244.52 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutyl carbonochloridate.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutyl carbonochloridate
PubChem CID112758175
Molecular FormulaC5H3ClF6O2
Molecular Weight244.52 g/mol
Exact Mass243.97
IUPAC Name2,2,3,4,4,4-hexafluorobutyl carbonochloridate
SMILESO=C(Cl)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O2/c6-3(13)14-1-4(8,9)2(7)5(10,11)12/h2H,1H2
InChIKeyXFVROPNHPCBZCS-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexafluorobutyl carbonochloridate?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutyl carbonochloridate (CID 112758175) is 2,2,3,4,4,4-hexafluorobutyl carbonochloridate.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutyl carbonochloridate?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutyl carbonochloridate is O=C(Cl)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutyl carbonochloridate?
The InChIKey is XFVROPNHPCBZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF6O2/c6-3(13)14-1-4(8,9)2(7)5(10,11)12/h2H,1H2.
What are the key properties of 2,2,3,4,4,4-hexafluorobutyl carbonochloridate?
2,2,3,4,4,4-hexafluorobutyl carbonochloridate has a molecular weight of 244.52 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutyl carbonochloridate is sourced from PubChem (CID 112758175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).