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

C15H19FN2O — CID 79938707

IUPAC5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESCC1CN2CCCC2CN1c1ccc(F)cc1C=O
InChIInChI=1S/C15H19FN2O/c1-11-8-17-6-2-3-14(17)9-18(11)15-5-4-13(16)7-12(15)10-19/h4-5,7,10-11,14H,2-3,6,8-9H2,1H3
InChIKeyBKRXOGIMUUBWJO-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.31
Rot. Bonds2

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

5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (PubChem CID 79938707) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
PubChem CID79938707
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
SMILESCC1CN2CCCC2CN1c1ccc(F)cc1C=O
InChIInChI=1S/C15H19FN2O/c1-11-8-17-6-2-3-14(17)9-18(11)15-5-4-13(16)7-12(15)10-19/h4-5,7,10-11,14H,2-3,6,8-9H2,1H3
InChIKeyBKRXOGIMUUBWJO-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-fluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 107640052
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114062229
2-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114060069
2-(2-fluoro-5-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931457
2-(4-bromo-2-ethylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 81289207
3-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzoic acid
CID 82800382
5-amino-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzamide
CID 79945394
3-methyl-2-(2,3,5-trifluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925682
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79918833
2-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922449
2-(2,6-difluorophenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931182
2-(5-chloro-2-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939589

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The IUPAC name of 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde (CID 79938707) is 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The canonical SMILES for 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is CC1CN2CCCC2CN1c1ccc(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
The InChIKey is BKRXOGIMUUBWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-11-8-17-6-2-3-14(17)9-18(11)15-5-4-13(16)7-12(15)10-19/h4-5,7,10-11,14H,2-3,6,8-9H2,1H3.
What are the key properties of 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde?
5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde has a molecular weight of 262.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde is sourced from PubChem (CID 79938707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).