(3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene

C6H4ClF5 — CID 22795721

IUPAC(3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene
SMILESC=C/C=C(\C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C6H4ClF5/c1-2-3-4(5(7,8)9)6(10,11)12/h2-3H,1H2/b4-3-
InChIKeyWFWYEROBRGQMTR-ARJAWSKDSA-N
MW206.54 g/mol
LogP3.49
Rot. Bonds2

About (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene

(3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene (PubChem CID 22795721) has the molecular formula C6H4ClF5 and a molecular weight of 206.54 g/mol. Its IUPAC name is (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene
PubChem CID22795721
Molecular FormulaC6H4ClF5
Molecular Weight206.54 g/mol
Exact Mass205.99
IUPAC Name(3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene
SMILESC=C/C=C(\C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C6H4ClF5/c1-2-3-4(5(7,8)9)6(10,11)12/h2-3H,1H2/b4-3-
InChIKeyWFWYEROBRGQMTR-ARJAWSKDSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene?
The IUPAC name of (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene (CID 22795721) is (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene.
What is the SMILES notation for (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene?
The canonical SMILES for (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene is C=C/C=C(\C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene?
The InChIKey is WFWYEROBRGQMTR-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H4ClF5/c1-2-3-4(5(7,8)9)6(10,11)12/h2-3H,1H2/b4-3-.
What are the key properties of (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene?
(3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene has a molecular weight of 206.54 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[chloro(difluoro)methyl]-5,5,5-trifluoropenta-1,3-diene is sourced from PubChem (CID 22795721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).