1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene

C6H8ClF3O — CID 77051323

IUPAC1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene
SMILESFC(F)(F)COCC=CCCl
InChIInChI=1S/C6H8ClF3O/c7-3-1-2-4-11-5-6(8,9)10/h1-2H,3-5H2
InChIKeyWRBITRWRQLAWMT-UHFFFAOYSA-N
MW188.58 g/mol
LogP2.36
Rot. Bonds4

About 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene

1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene (PubChem CID 77051323) has the molecular formula C6H8ClF3O and a molecular weight of 188.58 g/mol. Its IUPAC name is 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene.

Molecular Properties

Compound Name1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene
PubChem CID77051323
Molecular FormulaC6H8ClF3O
Molecular Weight188.58 g/mol
Exact Mass188.02
IUPAC Name1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene
SMILESFC(F)(F)COCC=CCCl
InChIInChI=1S/C6H8ClF3O/c7-3-1-2-4-11-5-6(8,9)10/h1-2H,3-5H2
InChIKeyWRBITRWRQLAWMT-UHFFFAOYSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene?
The IUPAC name of 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene (CID 77051323) is 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene.
What is the SMILES notation for 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene?
The canonical SMILES for 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene is FC(F)(F)COCC=CCCl.
What is the InChIKey of 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene?
The InChIKey is WRBITRWRQLAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF3O/c7-3-1-2-4-11-5-6(8,9)10/h1-2H,3-5H2.
What are the key properties of 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene?
1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene has a molecular weight of 188.58 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,2,2-trifluoroethoxy)but-2-ene is sourced from PubChem (CID 77051323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).