butyl 2,2-difluoroethyl carbonate

C7H12F2O3 — CID 15986042

IUPACbutyl 2,2-difluoroethyl carbonate
SMILESCCCCOC(=O)OCC(F)F
InChIInChI=1S/C7H12F2O3/c1-2-3-4-11-7(10)12-5-6(8)9/h6H,2-5H2,1H3
InChIKeyFEOADFJKERLEGD-UHFFFAOYSA-N
MW182.17 g/mol
LogP2.20
Rot. Bonds5

About butyl 2,2-difluoroethyl carbonate

butyl 2,2-difluoroethyl carbonate (PubChem CID 15986042) has the molecular formula C7H12F2O3 and a molecular weight of 182.17 g/mol. Its IUPAC name is butyl 2,2-difluoroethyl carbonate.

Molecular Properties

Compound Namebutyl 2,2-difluoroethyl carbonate
PubChem CID15986042
Molecular FormulaC7H12F2O3
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Namebutyl 2,2-difluoroethyl carbonate
SMILESCCCCOC(=O)OCC(F)F
InChIInChI=1S/C7H12F2O3/c1-2-3-4-11-7(10)12-5-6(8)9/h6H,2-5H2,1H3
InChIKeyFEOADFJKERLEGD-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2-difluoroethyl carbonate?
The IUPAC name of butyl 2,2-difluoroethyl carbonate (CID 15986042) is butyl 2,2-difluoroethyl carbonate.
What is the SMILES notation for butyl 2,2-difluoroethyl carbonate?
The canonical SMILES for butyl 2,2-difluoroethyl carbonate is CCCCOC(=O)OCC(F)F.
What is the InChIKey of butyl 2,2-difluoroethyl carbonate?
The InChIKey is FEOADFJKERLEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3/c1-2-3-4-11-7(10)12-5-6(8)9/h6H,2-5H2,1H3.
What are the key properties of butyl 2,2-difluoroethyl carbonate?
butyl 2,2-difluoroethyl carbonate has a molecular weight of 182.17 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-difluoroethyl carbonate is sourced from PubChem (CID 15986042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).