butyl 3,3,3-trifluoropropyl carbonate

C8H13F3O3 — CID 22257382

IUPACbutyl 3,3,3-trifluoropropyl carbonate
SMILESCCCCOC(=O)OCCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-2-3-5-13-7(12)14-6-4-8(9,10)11/h2-6H2,1H3
InChIKeyNVTPHAPJQNCFTQ-UHFFFAOYSA-N
MW214.18 g/mol
LogP2.89
Rot. Bonds5

About butyl 3,3,3-trifluoropropyl carbonate

butyl 3,3,3-trifluoropropyl carbonate (PubChem CID 22257382) has the molecular formula C8H13F3O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is butyl 3,3,3-trifluoropropyl carbonate.

Molecular Properties

Compound Namebutyl 3,3,3-trifluoropropyl carbonate
PubChem CID22257382
Molecular FormulaC8H13F3O3
Molecular Weight214.18 g/mol
Exact Mass214.08
IUPAC Namebutyl 3,3,3-trifluoropropyl carbonate
SMILESCCCCOC(=O)OCCC(F)(F)F
InChIInChI=1S/C8H13F3O3/c1-2-3-5-13-7(12)14-6-4-8(9,10)11/h2-6H2,1H3
InChIKeyNVTPHAPJQNCFTQ-UHFFFAOYSA-N
XLogP2.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 52.89
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 3,3,3-trifluoropropyl carbonate?
The IUPAC name of butyl 3,3,3-trifluoropropyl carbonate (CID 22257382) is butyl 3,3,3-trifluoropropyl carbonate.
What is the SMILES notation for butyl 3,3,3-trifluoropropyl carbonate?
The canonical SMILES for butyl 3,3,3-trifluoropropyl carbonate is CCCCOC(=O)OCCC(F)(F)F.
What is the InChIKey of butyl 3,3,3-trifluoropropyl carbonate?
The InChIKey is NVTPHAPJQNCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3/c1-2-3-5-13-7(12)14-6-4-8(9,10)11/h2-6H2,1H3.
What are the key properties of butyl 3,3,3-trifluoropropyl carbonate?
butyl 3,3,3-trifluoropropyl carbonate has a molecular weight of 214.18 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3,3-trifluoropropyl carbonate is sourced from PubChem (CID 22257382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).