3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene

C5H3ClF6 — CID 12829405

IUPAC3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene
SMILESC=CC(F)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C5H3ClF6/c1-2-3(7,4(6,8)9)5(10,11)12/h2H,1H2
InChIKeyLVSNWRUTYXJAOC-UHFFFAOYSA-N
MW212.52 g/mol
LogP3.27
Rot. Bonds2

About 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene

3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene (PubChem CID 12829405) has the molecular formula C5H3ClF6 and a molecular weight of 212.52 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene
PubChem CID12829405
Molecular FormulaC5H3ClF6
Molecular Weight212.52 g/mol
Exact Mass211.98
IUPAC Name3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene
SMILESC=CC(F)(C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C5H3ClF6/c1-2-3(7,4(6,8)9)5(10,11)12/h2H,1H2
InChIKeyLVSNWRUTYXJAOC-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.52
LogP ≤ 53.27
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-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene?
The IUPAC name of 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene (CID 12829405) is 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene?
The canonical SMILES for 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene is C=CC(F)(C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene?
The InChIKey is LVSNWRUTYXJAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF6/c1-2-3(7,4(6,8)9)5(10,11)12/h2H,1H2.
What are the key properties of 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene?
3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene has a molecular weight of 212.52 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-3,4,4,4-tetrafluorobut-1-ene is sourced from PubChem (CID 12829405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).