1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

C14H16F4O — CID 123396471

IUPAC1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC=C(F)C(=CC)C1=CC=C(OC(F)(F)F)C(C)C1
InChIInChI=1S/C14H16F4O/c1-4-11(12(15)5-2)10-6-7-13(9(3)8-10)19-14(16,17)18/h4-7,9H,8H2,1-3H3
InChIKeyJVJDLOGVCNAFBV-UHFFFAOYSA-N
MW276.27 g/mol
LogP5.19
Rot. Bonds3

About 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 123396471) has the molecular formula C14H16F4O and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID123396471
Molecular FormulaC14H16F4O
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC=C(F)C(=CC)C1=CC=C(OC(F)(F)F)C(C)C1
InChIInChI=1S/C14H16F4O/c1-4-11(12(15)5-2)10-6-7-13(9(3)8-10)19-14(16,17)18/h4-7,9H,8H2,1-3H3
InChIKeyJVJDLOGVCNAFBV-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.27
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (CID 123396471) is 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is CC=C(F)C(=CC)C1=CC=C(OC(F)(F)F)C(C)C1.
What is the InChIKey of 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is JVJDLOGVCNAFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O/c1-4-11(12(15)5-2)10-6-7-13(9(3)8-10)19-14(16,17)18/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 276.27 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123396471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).