2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine

C21H18ClF3N2O2 — CID 141168344

IUPAC2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine
SMILESCOCc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OCCC(F)(F)F)cc2)n1
InChIInChI=1S/C21H18ClF3N2O2/c1-28-13-17-12-26-19(14-2-6-16(22)7-3-14)20(27-17)15-4-8-18(9-5-15)29-11-10-21(23,24)25/h2-9,12H,10-11,13H2,1H3
InChIKeyIOGDZZZHRSNBQH-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.94
Rot. Bonds7

About 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine

2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine (PubChem CID 141168344) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine
PubChem CID141168344
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine
SMILESCOCc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OCCC(F)(F)F)cc2)n1
InChIInChI=1S/C21H18ClF3N2O2/c1-28-13-17-12-26-19(14-2-6-16(22)7-3-14)20(27-17)15-4-8-18(9-5-15)29-11-10-21(23,24)25/h2-9,12H,10-11,13H2,1H3
InChIKeyIOGDZZZHRSNBQH-UHFFFAOYSA-N
XLogP5.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine?
The IUPAC name of 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine (CID 141168344) is 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine?
The canonical SMILES for 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine is COCc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OCCC(F)(F)F)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine?
The InChIKey is IOGDZZZHRSNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c1-28-13-17-12-26-19(14-2-6-16(22)7-3-14)20(27-17)15-4-8-18(9-5-15)29-11-10-21(23,24)25/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine?
2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine has a molecular weight of 422.83 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(methoxymethyl)-3-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine is sourced from PubChem (CID 141168344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).