2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde

C14H16FNO — CID 115560388

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1N1CC2CCCC2C1
InChIInChI=1S/C14H16FNO/c15-13-4-5-14(12(6-13)9-17)16-7-10-2-1-3-11(10)8-16/h4-6,9-11H,1-3,7-8H2
InChIKeyHNSOJLBVZDNSFH-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.87
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde (PubChem CID 115560388) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
PubChem CID115560388
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1N1CC2CCCC2C1
InChIInChI=1S/C14H16FNO/c15-13-4-5-14(12(6-13)9-17)16-7-10-2-1-3-11(10)8-16/h4-6,9-11H,1-3,7-8H2
InChIKeyHNSOJLBVZDNSFH-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde (CID 115560388) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde?
The InChIKey is HNSOJLBVZDNSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c15-13-4-5-14(12(6-13)9-17)16-7-10-2-1-3-11(10)8-16/h4-6,9-11H,1-3,7-8H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde has a molecular weight of 233.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde is sourced from PubChem (CID 115560388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).