2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene

C6H6ClF3 — CID 123947469

IUPAC2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene
SMILESC=C(Cl)C=C(C)C(F)(F)F
InChIInChI=1S/C6H6ClF3/c1-4(3-5(2)7)6(8,9)10/h3H,2H2,1H3
InChIKeyFAMIVSPSQSYYSI-UHFFFAOYSA-N
MW170.56 g/mol
LogP3.25
Rot. Bonds1

About 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene

2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene (PubChem CID 123947469) has the molecular formula C6H6ClF3 and a molecular weight of 170.56 g/mol. Its IUPAC name is 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene
PubChem CID123947469
Molecular FormulaC6H6ClF3
Molecular Weight170.56 g/mol
Exact Mass170.01
IUPAC Name2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene
SMILESC=C(Cl)C=C(C)C(F)(F)F
InChIInChI=1S/C6H6ClF3/c1-4(3-5(2)7)6(8,9)10/h3H,2H2,1H3
InChIKeyFAMIVSPSQSYYSI-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.56
LogP ≤ 53.25
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 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene?
The IUPAC name of 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene (CID 123947469) is 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene.
What is the SMILES notation for 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene?
The canonical SMILES for 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene is C=C(Cl)C=C(C)C(F)(F)F.
What is the InChIKey of 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene?
The InChIKey is FAMIVSPSQSYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3/c1-4(3-5(2)7)6(8,9)10/h3H,2H2,1H3.
What are the key properties of 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene?
2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene has a molecular weight of 170.56 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5,5-trifluoro-4-methylpenta-1,3-diene is sourced from PubChem (CID 123947469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).