2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine

C14H17FN2O — CID 176701007

IUPAC2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine
SMILESC=C(F)/C=C(/OCc1cnccn1)C(=C)C(C)C
InChIInChI=1S/C14H17FN2O/c1-10(2)12(4)14(7-11(3)15)18-9-13-8-16-5-6-17-13/h5-8,10H,3-4,9H2,1-2H3/b14-7+
InChIKeyRZIYQQUENGZNCR-VGOFMYFVSA-N
MW248.30 g/mol
LogP3.57
Rot. Bonds6

About 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine

2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine (PubChem CID 176701007) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine.

Molecular Properties

Compound Name2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine
PubChem CID176701007
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine
SMILESC=C(F)/C=C(/OCc1cnccn1)C(=C)C(C)C
InChIInChI=1S/C14H17FN2O/c1-10(2)12(4)14(7-11(3)15)18-9-13-8-16-5-6-17-13/h5-8,10H,3-4,9H2,1-2H3/b14-7+
InChIKeyRZIYQQUENGZNCR-VGOFMYFVSA-N
XLogP3.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Ethyl-6-methyl-1-bicyclo[3.1.1]hepta-2,4-dienyl)oxymethyl]pyrazine
CID 71106421
2-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]pyrazine
CID 88931090
2-methyl-6-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]pyrazine
CID 88931091
2-[(3,6-Dimethyl-1-bicyclo[3.1.1]hepta-2,4-dienyl)oxymethyl]pyrazine
CID 90278772
2-(3,4-dihydro-2H-pyran-6-yl)pyrazine
CID 91585440
2-(1-Methoxyethenyl)-3-(2-methylpent-1-enyl)pyrazine
CID 123349023
2-Methyl-6-(penta-2,4-dien-2-yloxymethyl)pyrazine
CID 123522750
2-[[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]methyl]pyrazine
CID 144515494
2-(2H-pyran-2-yl)pyrazine
CID 173011650

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine?
The IUPAC name of 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine (CID 176701007) is 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine.
What is the SMILES notation for 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine?
The canonical SMILES for 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine is C=C(F)/C=C(/OCc1cnccn1)C(=C)C(C)C.
What is the InChIKey of 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine?
The InChIKey is RZIYQQUENGZNCR-VGOFMYFVSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(2)12(4)14(7-11(3)15)18-9-13-8-16-5-6-17-13/h5-8,10H,3-4,9H2,1-2H3/b14-7+.
What are the key properties of 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine?
2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine has a molecular weight of 248.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]pyrazine is sourced from PubChem (CID 176701007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).