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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Related Compounds

3-Ethenyl-6-methoxyhexa-1,3-diene
CID 134835479
2-Methoxyethylcyclopentadiene
CID 10896855
2-(2-Methoxyethyl)cyclopenta-1,3-diene
CID 15825168
1,5-Difluoro-6-(methoxymethyl)cyclohexa-1,3-diene
CID 89099264
2-Fluoro-5-(methoxymethyl)cyclohexa-1,3-diene
CID 89270544
5-(Methoxymethyl)-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89270545
5-Fluoro-2-(3-methoxypropyl)cyclohexa-1,3-diene
CID 89703648
(3E)-6-(ethoxymethyl)-4-fluorohepta-1,3,6-triene
CID 118190307
5-(Trifluoromethoxymethyl)hepta-1,3-diene
CID 123311257
(Z)-1-fluoro-3-[(Z)-prop-1-enyl]hex-3-en-1-ol
CID 129172048
(2Z,4Z,6E)-6-(fluoromethylidene)-8-methoxyocta-2,4-diene
CID 130308041
(3Z)-6-(2,2-difluoroethoxy)-3-methylhexa-1,3-diene
CID 130390103

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).