4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline

C13H17F2N3 — CID 68696444

IUPAC4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CCN3CCC[C@H]3C2)c(F)c1
InChIInChI=1S/C13H17F2N3/c14-11-6-9(16)7-12(15)13(11)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2/t10-/m0/s1
InChIKeyGCHSYBKNLBTZFC-JTQLQIEISA-N
MW253.30 g/mol
LogP1.83
Rot. Bonds1

About 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline

4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline (PubChem CID 68696444) has the molecular formula C13H17F2N3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline.

Molecular Properties

Compound Name4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
PubChem CID68696444
Molecular FormulaC13H17F2N3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CCN3CCC[C@H]3C2)c(F)c1
InChIInChI=1S/C13H17F2N3/c14-11-6-9(16)7-12(15)13(11)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2/t10-/m0/s1
InChIKeyGCHSYBKNLBTZFC-JTQLQIEISA-N
XLogP1.83
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline?
The IUPAC name of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline (CID 68696444) is 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline.
What is the SMILES notation for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline?
The canonical SMILES for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline is Nc1cc(F)c(N2CCN3CCC[C@H]3C2)c(F)c1.
What is the InChIKey of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline?
The InChIKey is GCHSYBKNLBTZFC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17F2N3/c14-11-6-9(16)7-12(15)13(11)18-5-4-17-3-1-2-10(17)8-18/h6-7,10H,1-5,8,16H2/t10-/m0/s1.
What are the key properties of 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline?
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline has a molecular weight of 253.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline is sourced from PubChem (CID 68696444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).