2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene

C13H16F2O — CID 146577780

IUPAC2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene
SMILESCC(C)=CCCOC1=C(F)C=CCC=C1F
InChIInChI=1S/C13H16F2O/c1-10(2)6-5-9-16-13-11(14)7-3-4-8-12(13)15/h3,6-8H,4-5,9H2,1-2H3
InChIKeyZRWBVPCIXAYTDY-UHFFFAOYSA-N
MW226.27 g/mol
LogP4.35
Rot. Bonds4

About 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene

2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene (PubChem CID 146577780) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene
PubChem CID146577780
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene
SMILESCC(C)=CCCOC1=C(F)C=CCC=C1F
InChIInChI=1S/C13H16F2O/c1-10(2)6-5-9-16-13-11(14)7-3-4-8-12(13)15/h3,6-8H,4-5,9H2,1-2H3
InChIKeyZRWBVPCIXAYTDY-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene (CID 146577780) is 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene is CC(C)=CCCOC1=C(F)C=CCC=C1F.
What is the InChIKey of 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene?
The InChIKey is ZRWBVPCIXAYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-10(2)6-5-9-16-13-11(14)7-3-4-8-12(13)15/h3,6-8H,4-5,9H2,1-2H3.
What are the key properties of 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene?
2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene has a molecular weight of 226.27 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(4-methylpent-3-enoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 146577780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).