2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C18H20ClF3N2O — CID 141326292

IUPAC2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC(C)(C)N1CCn2c(cc(-c3cccc(OC(F)(F)F)c3)c2Cl)C1
InChIInChI=1S/C18H20ClF3N2O/c1-17(2,3)23-7-8-24-13(11-23)10-15(16(24)19)12-5-4-6-14(9-12)25-18(20,21)22/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeySWGOALFYLYAMGS-UHFFFAOYSA-N
MW372.82 g/mol
LogP5.32
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 141326292) has the molecular formula C18H20ClF3N2O and a molecular weight of 372.82 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID141326292
Molecular FormulaC18H20ClF3N2O
Molecular Weight372.82 g/mol
Exact Mass372.12
IUPAC Name2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC(C)(C)N1CCn2c(cc(-c3cccc(OC(F)(F)F)c3)c2Cl)C1
InChIInChI=1S/C18H20ClF3N2O/c1-17(2,3)23-7-8-24-13(11-23)10-15(16(24)19)12-5-4-6-14(9-12)25-18(20,21)22/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeySWGOALFYLYAMGS-UHFFFAOYSA-N
XLogP5.32
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.82
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 141326292) is 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is CC(C)(C)N1CCn2c(cc(-c3cccc(OC(F)(F)F)c3)c2Cl)C1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is SWGOALFYLYAMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O/c1-17(2,3)23-7-8-24-13(11-23)10-15(16(24)19)12-5-4-6-14(9-12)25-18(20,21)22/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 372.82 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 141326292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).