1-chloro-1,4,4-trifluorobuta-1,3-diene

C4H2ClF3 — CID 53422408

IUPAC1-chloro-1,4,4-trifluorobuta-1,3-diene
SMILESFC(F)=CC=C(F)Cl
InChIInChI=1S/C4H2ClF3/c5-3(6)1-2-4(7)8/h1-2H
InChIKeyHHVFKXOGZHRSDU-UHFFFAOYSA-N
MW142.51 g/mol
LogP2.82
Rot. Bonds1

About 1-chloro-1,4,4-trifluorobuta-1,3-diene

1-chloro-1,4,4-trifluorobuta-1,3-diene (PubChem CID 53422408) has the molecular formula C4H2ClF3 and a molecular weight of 142.51 g/mol. Its IUPAC name is 1-chloro-1,4,4-trifluorobuta-1,3-diene.

Molecular Properties

Compound Name1-chloro-1,4,4-trifluorobuta-1,3-diene
PubChem CID53422408
Molecular FormulaC4H2ClF3
Molecular Weight142.51 g/mol
Exact Mass141.98
IUPAC Name1-chloro-1,4,4-trifluorobuta-1,3-diene
SMILESFC(F)=CC=C(F)Cl
InChIInChI=1S/C4H2ClF3/c5-3(6)1-2-4(7)8/h1-2H
InChIKeyHHVFKXOGZHRSDU-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,4,4-trifluorobuta-1,3-diene?
The IUPAC name of 1-chloro-1,4,4-trifluorobuta-1,3-diene (CID 53422408) is 1-chloro-1,4,4-trifluorobuta-1,3-diene.
What is the SMILES notation for 1-chloro-1,4,4-trifluorobuta-1,3-diene?
The canonical SMILES for 1-chloro-1,4,4-trifluorobuta-1,3-diene is FC(F)=CC=C(F)Cl.
What is the InChIKey of 1-chloro-1,4,4-trifluorobuta-1,3-diene?
The InChIKey is HHVFKXOGZHRSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3/c5-3(6)1-2-4(7)8/h1-2H.
What are the key properties of 1-chloro-1,4,4-trifluorobuta-1,3-diene?
1-chloro-1,4,4-trifluorobuta-1,3-diene has a molecular weight of 142.51 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,4,4-trifluorobuta-1,3-diene is sourced from PubChem (CID 53422408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).