1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene

C4HCl2F5 — CID 601620

IUPAC1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene
SMILESFC(F)(F)C=C(Cl)C(F)(F)Cl
InChIInChI=1S/C4HCl2F5/c5-2(4(6,10)11)1-3(7,8)9/h1H
InChIKeySXAFZSJBIOXONF-UHFFFAOYSA-N
MW214.95 g/mol
LogP3.50
Rot. Bonds1

About 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene

1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene (PubChem CID 601620) has the molecular formula C4HCl2F5 and a molecular weight of 214.95 g/mol. Its IUPAC name is 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene.

Molecular Properties

Compound Name1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene
PubChem CID601620
Molecular FormulaC4HCl2F5
Molecular Weight214.95 g/mol
Exact Mass213.94
IUPAC Name1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene
SMILESFC(F)(F)C=C(Cl)C(F)(F)Cl
InChIInChI=1S/C4HCl2F5/c5-2(4(6,10)11)1-3(7,8)9/h1H
InChIKeySXAFZSJBIOXONF-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.95
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene?
The IUPAC name of 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene (CID 601620) is 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene.
What is the SMILES notation for 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene?
The canonical SMILES for 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene is FC(F)(F)C=C(Cl)C(F)(F)Cl.
What is the InChIKey of 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene?
The InChIKey is SXAFZSJBIOXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl2F5/c5-2(4(6,10)11)1-3(7,8)9/h1H.
What are the key properties of 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene?
1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene has a molecular weight of 214.95 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1,1,4,4,4-pentafluorobut-2-ene is sourced from PubChem (CID 601620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).