3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C15H19F3N2O — CID 79924076

IUPAC3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O/c1-11-9-19-8-2-3-13(19)10-20(11)12-4-6-14(7-5-12)21-15(16,17)18/h4-7,11,13H,2-3,8-10H2,1H3
InChIKeySEQTZRUVUJUOGO-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.26
Rot. Bonds2

About 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79924076) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID79924076
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O/c1-11-9-19-8-2-3-13(19)10-20(11)12-4-6-14(7-5-12)21-15(16,17)18/h4-7,11,13H,2-3,8-10H2,1H3
InChIKeySEQTZRUVUJUOGO-UHFFFAOYSA-N
XLogP3.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79924076) is 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is SEQTZRUVUJUOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-11-9-19-8-2-3-13(19)10-20(11)12-4-6-14(7-5-12)21-15(16,17)18/h4-7,11,13H,2-3,8-10H2,1H3.
What are the key properties of 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 300.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79924076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).