(E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene

C6H9ClF2O — CID 82004963

IUPAC(E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene
SMILESFC(F)COC/C=C/CCl
InChIInChI=1S/C6H9ClF2O/c7-3-1-2-4-10-5-6(8)9/h1-2,6H,3-5H2/b2-1+
InChIKeyQBQCLNWFHIQKRX-OWOJBTEDSA-N
MW170.59 g/mol
LogP2.06
Rot. Bonds5

About (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene

(E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene (PubChem CID 82004963) has the molecular formula C6H9ClF2O and a molecular weight of 170.59 g/mol. Its IUPAC name is (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene
PubChem CID82004963
Molecular FormulaC6H9ClF2O
Molecular Weight170.59 g/mol
Exact Mass170.03
IUPAC Name(E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene
SMILESFC(F)COC/C=C/CCl
InChIInChI=1S/C6H9ClF2O/c7-3-1-2-4-10-5-6(8)9/h1-2,6H,3-5H2/b2-1+
InChIKeyQBQCLNWFHIQKRX-OWOJBTEDSA-N
XLogP2.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 52.06
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 (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene?
The IUPAC name of (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene (CID 82004963) is (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene.
What is the SMILES notation for (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene?
The canonical SMILES for (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene is FC(F)COC/C=C/CCl.
What is the InChIKey of (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene?
The InChIKey is QBQCLNWFHIQKRX-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H9ClF2O/c7-3-1-2-4-10-5-6(8)9/h1-2,6H,3-5H2/b2-1+.
What are the key properties of (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene?
(E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene has a molecular weight of 170.59 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-(2,2-difluoroethoxy)but-2-ene is sourced from PubChem (CID 82004963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).