2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline

C15H22FN3 — CID 79931916

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1CN1CCN2CCCCC2C1
InChIInChI=1S/C15H22FN3/c16-13-5-4-12(15(17)9-13)10-18-7-8-19-6-2-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11,17H2
InChIKeyVUSBTFFPWUFEIF-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.08
Rot. Bonds2

About 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline (PubChem CID 79931916) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline
PubChem CID79931916
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1CN1CCN2CCCCC2C1
InChIInChI=1S/C15H22FN3/c16-13-5-4-12(15(17)9-13)10-18-7-8-19-6-2-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11,17H2
InChIKeyVUSBTFFPWUFEIF-UHFFFAOYSA-N
XLogP2.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63289543
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
CID 115414106
4-fluoro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]aniline
CID 61216485
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249
5-fluoro-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63291070
(1S)-1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-fluorophenyl]ethanamine
CID 89490119
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168620
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
2-[(2-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929865
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline (CID 79931916) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline is Nc1cc(F)ccc1CN1CCN2CCCCC2C1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline?
The InChIKey is VUSBTFFPWUFEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c16-13-5-4-12(15(17)9-13)10-18-7-8-19-6-2-1-3-14(19)11-18/h4-5,9,14H,1-3,6-8,10-11,17H2.
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline has a molecular weight of 263.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-5-fluoroaniline is sourced from PubChem (CID 79931916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).