2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene

C5H3ClF6 — CID 54404370

IUPAC2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene
SMILESCC(=C(Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6/c1-2(4(7,8)9)3(6)5(10,11)12/h1H3
InChIKeyVPPYVKQAPZKVCY-UHFFFAOYSA-N
MW212.52 g/mol
LogP3.62
Rot. Bonds

About 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene

2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene (PubChem CID 54404370) has the molecular formula C5H3ClF6 and a molecular weight of 212.52 g/mol. Its IUPAC name is 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene.

Molecular Properties

Compound Name2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene
PubChem CID54404370
Molecular FormulaC5H3ClF6
Molecular Weight212.52 g/mol
Exact Mass211.98
IUPAC Name2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene
SMILESCC(=C(Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6/c1-2(4(7,8)9)3(6)5(10,11)12/h1H3
InChIKeyVPPYVKQAPZKVCY-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene?
The IUPAC name of 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene (CID 54404370) is 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene.
What is the SMILES notation for 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene?
The canonical SMILES for 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene is CC(=C(Cl)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene?
The InChIKey is VPPYVKQAPZKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF6/c1-2(4(7,8)9)3(6)5(10,11)12/h1H3.
What are the key properties of 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene?
2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene has a molecular weight of 212.52 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1,4,4,4-hexafluoro-3-methylbut-2-ene is sourced from PubChem (CID 54404370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).