1-chloro-1,1,4,4,4-pentafluorobut-2-ene

C4H2ClF5 — CID 140670917

IUPAC1-chloro-1,1,4,4,4-pentafluorobut-2-ene
SMILESFC(F)(F)C=CC(F)(F)Cl
InChIInChI=1S/C4H2ClF5/c5-3(6,7)1-2-4(8,9)10/h1-2H
InChIKeyRQZHZSNSEBYUCE-UHFFFAOYSA-N
MW180.50 g/mol
LogP2.94
Rot. Bonds1

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

1-chloro-1,1,4,4,4-pentafluorobut-2-ene (PubChem CID 140670917) has the molecular formula C4H2ClF5 and a molecular weight of 180.50 g/mol. Its IUPAC name is 1-chloro-1,1,4,4,4-pentafluorobut-2-ene.

Molecular Properties

Compound Name1-chloro-1,1,4,4,4-pentafluorobut-2-ene
PubChem CID140670917
Molecular FormulaC4H2ClF5
Molecular Weight180.50 g/mol
Exact Mass179.98
IUPAC Name1-chloro-1,1,4,4,4-pentafluorobut-2-ene
SMILESFC(F)(F)C=CC(F)(F)Cl
InChIInChI=1S/C4H2ClF5/c5-3(6,7)1-2-4(8,9)10/h1-2H
InChIKeyRQZHZSNSEBYUCE-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-1,1,4,4,4-pentafluorobut-2-ene?
The IUPAC name of 1-chloro-1,1,4,4,4-pentafluorobut-2-ene (CID 140670917) is 1-chloro-1,1,4,4,4-pentafluorobut-2-ene.
What is the SMILES notation for 1-chloro-1,1,4,4,4-pentafluorobut-2-ene?
The canonical SMILES for 1-chloro-1,1,4,4,4-pentafluorobut-2-ene is FC(F)(F)C=CC(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1,4,4,4-pentafluorobut-2-ene?
The InChIKey is RQZHZSNSEBYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF5/c5-3(6,7)1-2-4(8,9)10/h1-2H.
What are the key properties of 1-chloro-1,1,4,4,4-pentafluorobut-2-ene?
1-chloro-1,1,4,4,4-pentafluorobut-2-ene has a molecular weight of 180.50 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,4,4,4-pentafluorobut-2-ene is sourced from PubChem (CID 140670917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).