(E)-1-(2,2,2-trifluoroethoxy)but-2-ene

C6H9F3O — CID 102170359

IUPAC(E)-1-(2,2,2-trifluoroethoxy)but-2-ene
SMILESC/C=C/COCC(F)(F)F
InChIInChI=1S/C6H9F3O/c1-2-3-4-10-5-6(7,8)9/h2-3H,4-5H2,1H3/b3-2+
InChIKeyXHVATAXLYYRFFD-NSCUHMNNSA-N
MW154.13 g/mol
LogP2.14
Rot. Bonds3

About (E)-1-(2,2,2-trifluoroethoxy)but-2-ene

(E)-1-(2,2,2-trifluoroethoxy)but-2-ene (PubChem CID 102170359) has the molecular formula C6H9F3O and a molecular weight of 154.13 g/mol. Its IUPAC name is (E)-1-(2,2,2-trifluoroethoxy)but-2-ene.

Molecular Properties

Compound Name(E)-1-(2,2,2-trifluoroethoxy)but-2-ene
PubChem CID102170359
Molecular FormulaC6H9F3O
Molecular Weight154.13 g/mol
Exact Mass154.06
IUPAC Name(E)-1-(2,2,2-trifluoroethoxy)but-2-ene
SMILESC/C=C/COCC(F)(F)F
InChIInChI=1S/C6H9F3O/c1-2-3-4-10-5-6(7,8)9/h2-3H,4-5H2,1H3/b3-2+
InChIKeyXHVATAXLYYRFFD-NSCUHMNNSA-N
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.13
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2,2-trifluoroethoxy)but-2-ene?
The IUPAC name of (E)-1-(2,2,2-trifluoroethoxy)but-2-ene (CID 102170359) is (E)-1-(2,2,2-trifluoroethoxy)but-2-ene.
What is the SMILES notation for (E)-1-(2,2,2-trifluoroethoxy)but-2-ene?
The canonical SMILES for (E)-1-(2,2,2-trifluoroethoxy)but-2-ene is C/C=C/COCC(F)(F)F.
What is the InChIKey of (E)-1-(2,2,2-trifluoroethoxy)but-2-ene?
The InChIKey is XHVATAXLYYRFFD-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H9F3O/c1-2-3-4-10-5-6(7,8)9/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-1-(2,2,2-trifluoroethoxy)but-2-ene?
(E)-1-(2,2,2-trifluoroethoxy)but-2-ene has a molecular weight of 154.13 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2,2-trifluoroethoxy)but-2-ene is sourced from PubChem (CID 102170359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).