2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene

C12H15FO — CID 129180605

IUPAC2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene
SMILESC=CC1=CCC=C(CCOC)C=C1F
InChIInChI=1S/C12H15FO/c1-3-11-6-4-5-10(7-8-14-2)9-12(11)13/h3,5-6,9H,1,4,7-8H2,2H3
InChIKeyKLTVGGRAFHIYRK-UHFFFAOYSA-N
MW194.25 g/mol
LogP3.32
Rot. Bonds4

About 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene

2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene (PubChem CID 129180605) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene
PubChem CID129180605
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene
SMILESC=CC1=CCC=C(CCOC)C=C1F
InChIInChI=1S/C12H15FO/c1-3-11-6-4-5-10(7-8-14-2)9-12(11)13/h3,5-6,9H,1,4,7-8H2,2H3
InChIKeyKLTVGGRAFHIYRK-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene (CID 129180605) is 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene is C=CC1=CCC=C(CCOC)C=C1F.
What is the InChIKey of 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene?
The InChIKey is KLTVGGRAFHIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-3-11-6-4-5-10(7-8-14-2)9-12(11)13/h3,5-6,9H,1,4,7-8H2,2H3.
What are the key properties of 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene?
2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene has a molecular weight of 194.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-fluoro-5-(2-methoxyethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 129180605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).