1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene

C15H19F3 — CID 135278134

IUPAC1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene
SMILESC=C/C=C(\CC(F)(F)F)C1=CC=C(CCC)CC1
InChIInChI=1S/C15H19F3/c1-3-5-12-7-9-13(10-8-12)14(6-4-2)11-15(16,17)18/h4,6-7,9H,2-3,5,8,10-11H2,1H3/b14-6+
InChIKeyAZNKGAHUZZBIOD-MKMNVTDBSA-N
MW256.31 g/mol
LogP5.50
Rot. Bonds5

About 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene

1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene (PubChem CID 135278134) has the molecular formula C15H19F3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene
PubChem CID135278134
Molecular FormulaC15H19F3
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene
SMILESC=C/C=C(\CC(F)(F)F)C1=CC=C(CCC)CC1
InChIInChI=1S/C15H19F3/c1-3-5-12-7-9-13(10-8-12)14(6-4-2)11-15(16,17)18/h4,6-7,9H,2-3,5,8,10-11H2,1H3/b14-6+
InChIKeyAZNKGAHUZZBIOD-MKMNVTDBSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.31
LogP ≤ 55.50
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-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene (CID 135278134) is 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene is C=C/C=C(\CC(F)(F)F)C1=CC=C(CCC)CC1.
What is the InChIKey of 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene?
The InChIKey is AZNKGAHUZZBIOD-MKMNVTDBSA-N. The full InChI is InChI=1S/C15H19F3/c1-3-5-12-7-9-13(10-8-12)14(6-4-2)11-15(16,17)18/h4,6-7,9H,2-3,5,8,10-11H2,1H3/b14-6+.
What are the key properties of 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene?
1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene has a molecular weight of 256.31 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[(3E)-1,1,1-trifluorohexa-3,5-dien-3-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 135278134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).