2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane

C7H11F3O — CID 169089721

IUPAC2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
SMILESCCC(C)O/C=C/C(F)(F)F
InChIInChI=1S/C7H11F3O/c1-3-6(2)11-5-4-7(8,9)10/h4-6H,3H2,1-2H3/b5-4+
InChIKeyRETZUXABNUIICV-SNAWJCMRSA-N
MW168.16 g/mol
LogP2.88
Rot. Bonds3

About 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane

2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane (PubChem CID 169089721) has the molecular formula C7H11F3O and a molecular weight of 168.16 g/mol. Its IUPAC name is 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane.

Molecular Properties

Compound Name2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
PubChem CID169089721
Molecular FormulaC7H11F3O
Molecular Weight168.16 g/mol
Exact Mass168.08
IUPAC Name2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane
SMILESCCC(C)O/C=C/C(F)(F)F
InChIInChI=1S/C7H11F3O/c1-3-6(2)11-5-4-7(8,9)10/h4-6H,3H2,1-2H3/b5-4+
InChIKeyRETZUXABNUIICV-SNAWJCMRSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The IUPAC name of 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane (CID 169089721) is 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane.
What is the SMILES notation for 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The canonical SMILES for 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane is CCC(C)O/C=C/C(F)(F)F.
What is the InChIKey of 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
The InChIKey is RETZUXABNUIICV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11F3O/c1-3-6(2)11-5-4-7(8,9)10/h4-6H,3H2,1-2H3/b5-4+.
What are the key properties of 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane?
2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane has a molecular weight of 168.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,3,3-trifluoroprop-1-enoxy]butane is sourced from PubChem (CID 169089721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).