1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene

C9H11F3 — CID 123946471

IUPAC1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene
SMILESCC(C)C(C=CF)=CC(F)=CF
InChIInChI=1S/C9H11F3/c1-7(2)8(3-4-10)5-9(12)6-11/h3-7H,1-2H3
InChIKeyMFDYIBTWVSBOLQ-UHFFFAOYSA-N
MW176.18 g/mol
LogP3.83
Rot. Bonds3

About 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene

1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene (PubChem CID 123946471) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene.

Molecular Properties

Compound Name1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene
PubChem CID123946471
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene
SMILESCC(C)C(C=CF)=CC(F)=CF
InChIInChI=1S/C9H11F3/c1-7(2)8(3-4-10)5-9(12)6-11/h3-7H,1-2H3
InChIKeyMFDYIBTWVSBOLQ-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.83
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 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
The IUPAC name of 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene (CID 123946471) is 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene.
What is the SMILES notation for 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
The canonical SMILES for 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene is CC(C)C(C=CF)=CC(F)=CF.
What is the InChIKey of 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
The InChIKey is MFDYIBTWVSBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3/c1-7(2)8(3-4-10)5-9(12)6-11/h3-7H,1-2H3.
What are the key properties of 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene has a molecular weight of 176.18 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trifluoro-4-propan-2-ylhexa-1,3,5-triene is sourced from PubChem (CID 123946471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).