1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine

C16H14Cl2FN3 — CID 145483383

IUPAC1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine
SMILESC=Cc1nc(C(C)N)c(-c2cc(F)ccc2Cl)nc1C(=C)Cl
InChIInChI=1S/C16H14Cl2FN3/c1-4-13-14(8(2)17)22-16(15(21-13)9(3)20)11-7-10(19)5-6-12(11)18/h4-7,9H,1-2,20H2,3H3
InChIKeyVPHDMJUIBMOMCE-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.81
Rot. Bonds4

About 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine

1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine (PubChem CID 145483383) has the molecular formula C16H14Cl2FN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine
PubChem CID145483383
Molecular FormulaC16H14Cl2FN3
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine
SMILESC=Cc1nc(C(C)N)c(-c2cc(F)ccc2Cl)nc1C(=C)Cl
InChIInChI=1S/C16H14Cl2FN3/c1-4-13-14(8(2)17)22-16(15(21-13)9(3)20)11-7-10(19)5-6-12(11)18/h4-7,9H,1-2,20H2,3H3
InChIKeyVPHDMJUIBMOMCE-UHFFFAOYSA-N
XLogP4.81
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine?
The IUPAC name of 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine (CID 145483383) is 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine?
The canonical SMILES for 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine is C=Cc1nc(C(C)N)c(-c2cc(F)ccc2Cl)nc1C(=C)Cl.
What is the InChIKey of 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine?
The InChIKey is VPHDMJUIBMOMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3/c1-4-13-14(8(2)17)22-16(15(21-13)9(3)20)11-7-10(19)5-6-12(11)18/h4-7,9H,1-2,20H2,3H3.
What are the key properties of 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine?
1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine has a molecular weight of 338.21 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-chloroethenyl)-3-(2-chloro-5-fluorophenyl)-6-ethenylpyrazin-2-yl]ethanamine is sourced from PubChem (CID 145483383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).