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

C16H23F2N3 — CID 115524407

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccc(C(F)F)cc1)N1CCN2CCCC2C1
InChIInChI=1S/C16H23F2N3/c17-16(18)13-5-3-12(4-6-13)15(10-19)21-9-8-20-7-1-2-14(20)11-21/h3-6,14-16H,1-2,7-11,19H2
InChIKeyVDUDOXVIIQYYNT-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.40
Rot. Bonds4

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine (PubChem CID 115524407) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
PubChem CID115524407
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccc(C(F)F)cc1)N1CCN2CCCC2C1
InChIInChI=1S/C16H23F2N3/c17-16(18)13-5-3-12(4-6-13)15(10-19)21-9-8-20-7-1-2-14(20)11-21/h3-6,14-16H,1-2,7-11,19H2
InChIKeyVDUDOXVIIQYYNT-UHFFFAOYSA-N
XLogP2.40
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 63171544
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63649279
1-[2-amino-1-[4-(difluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
CID 115524400
2-[4-(difluoromethyl)phenyl]-2-[3-(methoxymethyl)piperidin-1-yl]ethanamine
CID 106586267
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(2-methylphenyl)ethanamine
CID 79940900
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 79941110
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,6-difluorophenyl)ethanamine
CID 63150024
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(furan-2-yl)ethanamine
CID 79931766
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(6-methoxy-3-pyridinyl)ethanamine
CID 114937154
2-(4-cyclopentylpiperazin-1-yl)-2-(furan-3-yl)ethanamine
CID 55163009
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(1-propylpyrazol-4-yl)ethanamine
CID 103571951
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(2,3-dimethylphenyl)ethanamine
CID 79916476

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine (CID 115524407) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine is NCC(c1ccc(C(F)F)cc1)N1CCN2CCCC2C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
The InChIKey is VDUDOXVIIQYYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3/c17-16(18)13-5-3-12(4-6-13)15(10-19)21-9-8-20-7-1-2-14(20)11-21/h3-6,14-16H,1-2,7-11,19H2.
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine has a molecular weight of 295.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 115524407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).