4,4,4-trifluorobutyl formate

C5H7F3O2 — CID 54129780

IUPAC4,4,4-trifluorobutyl formate
SMILESO=COCCCC(F)(F)F
InChIInChI=1S/C5H7F3O2/c6-5(7,8)2-1-3-10-4-9/h4H,1-3H2
InChIKeyBZEMOWAUWWTZKA-UHFFFAOYSA-N
MW156.10 g/mol
LogP1.50
Rot. Bonds4

About 4,4,4-trifluorobutyl formate

4,4,4-trifluorobutyl formate (PubChem CID 54129780) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl formate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl formate
PubChem CID54129780
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Name4,4,4-trifluorobutyl formate
SMILESO=COCCCC(F)(F)F
InChIInChI=1S/C5H7F3O2/c6-5(7,8)2-1-3-10-4-9/h4H,1-3H2
InChIKeyBZEMOWAUWWTZKA-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl formate?
The IUPAC name of 4,4,4-trifluorobutyl formate (CID 54129780) is 4,4,4-trifluorobutyl formate.
What is the SMILES notation for 4,4,4-trifluorobutyl formate?
The canonical SMILES for 4,4,4-trifluorobutyl formate is O=COCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl formate?
The InChIKey is BZEMOWAUWWTZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2/c6-5(7,8)2-1-3-10-4-9/h4H,1-3H2.
What are the key properties of 4,4,4-trifluorobutyl formate?
4,4,4-trifluorobutyl formate has a molecular weight of 156.10 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl formate is sourced from PubChem (CID 54129780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).