(E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene

C5H3ClF6O — CID 91736378

IUPAC(E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene
SMILESCO/C(=C(/Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O/c1-13-3(5(10,11)12)2(6)4(7,8)9/h1H3/b3-2+
InChIKeyYTIDKEJBZRZXJT-NSCUHMNNSA-N
MW228.52 g/mol
LogP3.21
Rot. Bonds1

About (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene

(E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene (PubChem CID 91736378) has the molecular formula C5H3ClF6O and a molecular weight of 228.52 g/mol. Its IUPAC name is (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene.

Molecular Properties

Compound Name(E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene
PubChem CID91736378
Molecular FormulaC5H3ClF6O
Molecular Weight228.52 g/mol
Exact Mass227.98
IUPAC Name(E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene
SMILESCO/C(=C(/Cl)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O/c1-13-3(5(10,11)12)2(6)4(7,8)9/h1H3/b3-2+
InChIKeyYTIDKEJBZRZXJT-NSCUHMNNSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene?
The IUPAC name of (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene (CID 91736378) is (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene.
What is the SMILES notation for (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene?
The canonical SMILES for (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene is CO/C(=C(/Cl)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene?
The InChIKey is YTIDKEJBZRZXJT-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H3ClF6O/c1-13-3(5(10,11)12)2(6)4(7,8)9/h1H3/b3-2+.
What are the key properties of (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene?
(E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene has a molecular weight of 228.52 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-1,1,1,4,4,4-hexafluoro-3-methoxybut-2-ene is sourced from PubChem (CID 91736378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).