2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene

C13H17FO — CID 143949032

IUPAC2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene
SMILESCC/C=C/COC1=C(F)C(C)=CC=CC1
InChIInChI=1S/C13H17FO/c1-3-4-7-10-15-12-9-6-5-8-11(2)13(12)14/h4-8H,3,9-10H2,1-2H3/b7-4+
InChIKeyVOKFVGPXPPXIAC-QPJJXVBHSA-N
MW208.28 g/mol
LogP4.06
Rot. Bonds4

About 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene

2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene (PubChem CID 143949032) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene
PubChem CID143949032
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene
SMILESCC/C=C/COC1=C(F)C(C)=CC=CC1
InChIInChI=1S/C13H17FO/c1-3-4-7-10-15-12-9-6-5-8-11(2)13(12)14/h4-8H,3,9-10H2,1-2H3/b7-4+
InChIKeyVOKFVGPXPPXIAC-QPJJXVBHSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene?
The IUPAC name of 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene (CID 143949032) is 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene?
The canonical SMILES for 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene is CC/C=C/COC1=C(F)C(C)=CC=CC1.
What is the InChIKey of 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene?
The InChIKey is VOKFVGPXPPXIAC-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H17FO/c1-3-4-7-10-15-12-9-6-5-8-11(2)13(12)14/h4-8H,3,9-10H2,1-2H3/b7-4+.
What are the key properties of 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene?
2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene has a molecular weight of 208.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-1-[(E)-pent-2-enoxy]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143949032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).