2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine

C16H23BrFN3 — CID 79927936

IUPAC2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
SMILESCC1CN2CCCC2CN1C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C16H23BrFN3/c1-11-9-20-6-2-3-13(20)10-21(11)16(8-19)14-5-4-12(17)7-15(14)18/h4-5,7,11,13,16H,2-3,6,8-10,19H2,1H3
InChIKeyQIFJVDPGMIVJKI-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.76
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine

2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine (PubChem CID 79927936) has the molecular formula C16H23BrFN3 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
PubChem CID79927936
Molecular FormulaC16H23BrFN3
Molecular Weight356.28 g/mol
Exact Mass355.11
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
SMILESCC1CN2CCCC2CN1C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C16H23BrFN3/c1-11-9-20-6-2-3-13(20)10-21(11)16(8-19)14-5-4-12(17)7-15(14)18/h4-5,7,11,13,16H,2-3,6,8-10,19H2,1H3
InChIKeyQIFJVDPGMIVJKI-UHFFFAOYSA-N
XLogP2.76
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 62123532
2-(furan-2-yl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 79940895
2-(5-bromothiophen-2-yl)-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanamine
CID 79930781
2-(4-bromo-2-fluorophenyl)-2-(2-propylpiperidin-1-yl)ethanamine
CID 83052540
1-(2,4-difluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 107521734
1-(4-bromophenyl)-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 79926191
2-(4-bromo-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 43364591
3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-phenylpropan-1-amine
CID 79919963
2-(4-bromo-2,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79940038
2-(4-bromo-2-fluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531943
3-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-ol
CID 104711092
2-(5-bromo-2-fluorophenyl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 16784586

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine (CID 79927936) is 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine is CC1CN2CCCC2CN1C(CN)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine?
The InChIKey is QIFJVDPGMIVJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN3/c1-11-9-20-6-2-3-13(20)10-21(11)16(8-19)14-5-4-12(17)7-15(14)18/h4-5,7,11,13,16H,2-3,6,8-10,19H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine?
2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine has a molecular weight of 356.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine is sourced from PubChem (CID 79927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).