3,4-dichloro-3,4,4-trifluorobut-1-ene

C4H3Cl2F3 — CID 2782511

IUPAC3,4-dichloro-3,4,4-trifluorobut-1-ene
SMILESC=CC(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H3Cl2F3/c1-2-3(5,7)4(6,8)9/h2H,1H2
InChIKeyWBBGKGBZAUXPNM-UHFFFAOYSA-N
MW178.97 g/mol
LogP2.91
Rot. Bonds2

About 3,4-dichloro-3,4,4-trifluorobut-1-ene

3,4-dichloro-3,4,4-trifluorobut-1-ene (PubChem CID 2782511) has the molecular formula C4H3Cl2F3 and a molecular weight of 178.97 g/mol. Its IUPAC name is 3,4-dichloro-3,4,4-trifluorobut-1-ene.

Molecular Properties

Compound Name3,4-dichloro-3,4,4-trifluorobut-1-ene
PubChem CID2782511
Molecular FormulaC4H3Cl2F3
Molecular Weight178.97 g/mol
Exact Mass177.96
IUPAC Name3,4-dichloro-3,4,4-trifluorobut-1-ene
SMILESC=CC(F)(Cl)C(F)(F)Cl
InChIInChI=1S/C4H3Cl2F3/c1-2-3(5,7)4(6,8)9/h2H,1H2
InChIKeyWBBGKGBZAUXPNM-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 52.91
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 3,4-dichloro-3,4,4-trifluorobut-1-ene?
The IUPAC name of 3,4-dichloro-3,4,4-trifluorobut-1-ene (CID 2782511) is 3,4-dichloro-3,4,4-trifluorobut-1-ene.
What is the SMILES notation for 3,4-dichloro-3,4,4-trifluorobut-1-ene?
The canonical SMILES for 3,4-dichloro-3,4,4-trifluorobut-1-ene is C=CC(F)(Cl)C(F)(F)Cl.
What is the InChIKey of 3,4-dichloro-3,4,4-trifluorobut-1-ene?
The InChIKey is WBBGKGBZAUXPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2F3/c1-2-3(5,7)4(6,8)9/h2H,1H2.
What are the key properties of 3,4-dichloro-3,4,4-trifluorobut-1-ene?
3,4-dichloro-3,4,4-trifluorobut-1-ene has a molecular weight of 178.97 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-3,4,4-trifluorobut-1-ene is sourced from PubChem (CID 2782511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).