3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine

C18H14Cl2FN3O — CID 141099241

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine
SMILESCC(Oc1nc(-c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c1-10(15-12(19)7-8-13(21)16(15)20)25-18-17(22)23-9-14(24-18)11-5-3-2-4-6-11/h2-10H,1H3,(H2,22,23)
InChIKeyOWVWQJRWFDQJMZ-UHFFFAOYSA-N
MW378.23 g/mol
LogP5.31
Rot. Bonds4

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine (PubChem CID 141099241) has the molecular formula C18H14Cl2FN3O and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine
PubChem CID141099241
Molecular FormulaC18H14Cl2FN3O
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine
SMILESCC(Oc1nc(-c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c1-10(15-12(19)7-8-13(21)16(15)20)25-18-17(22)23-9-14(24-18)11-5-3-2-4-6-11/h2-10H,1H3,(H2,22,23)
InChIKeyOWVWQJRWFDQJMZ-UHFFFAOYSA-N
XLogP5.31
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.23
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine (CID 141099241) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine is CC(Oc1nc(-c2ccccc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine?
The InChIKey is OWVWQJRWFDQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O/c1-10(15-12(19)7-8-13(21)16(15)20)25-18-17(22)23-9-14(24-18)11-5-3-2-4-6-11/h2-10H,1H3,(H2,22,23).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine has a molecular weight of 378.23 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-phenylpyrazin-2-amine is sourced from PubChem (CID 141099241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).