butyl 2,2,2-trifluoroethyl carbonate

C7H11F3O3 — CID 22257383

IUPACbutyl 2,2,2-trifluoroethyl carbonate
SMILESCCCCOC(=O)OCC(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-2-3-4-12-6(11)13-5-7(8,9)10/h2-5H2,1H3
InChIKeyIKXNIAZOEQIMHF-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.50
Rot. Bonds4

About butyl 2,2,2-trifluoroethyl carbonate

butyl 2,2,2-trifluoroethyl carbonate (PubChem CID 22257383) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is butyl 2,2,2-trifluoroethyl carbonate.

Molecular Properties

Compound Namebutyl 2,2,2-trifluoroethyl carbonate
PubChem CID22257383
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Namebutyl 2,2,2-trifluoroethyl carbonate
SMILESCCCCOC(=O)OCC(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-2-3-4-12-6(11)13-5-7(8,9)10/h2-5H2,1H3
InChIKeyIKXNIAZOEQIMHF-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.50
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 2,2,2-trifluoroethyl carbonate?
The IUPAC name of butyl 2,2,2-trifluoroethyl carbonate (CID 22257383) is butyl 2,2,2-trifluoroethyl carbonate.
What is the SMILES notation for butyl 2,2,2-trifluoroethyl carbonate?
The canonical SMILES for butyl 2,2,2-trifluoroethyl carbonate is CCCCOC(=O)OCC(F)(F)F.
What is the InChIKey of butyl 2,2,2-trifluoroethyl carbonate?
The InChIKey is IKXNIAZOEQIMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-2-3-4-12-6(11)13-5-7(8,9)10/h2-5H2,1H3.
What are the key properties of butyl 2,2,2-trifluoroethyl carbonate?
butyl 2,2,2-trifluoroethyl carbonate has a molecular weight of 200.16 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-trifluoroethyl carbonate is sourced from PubChem (CID 22257383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).