1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde

C9H13FN4O — CID 121208657

IUPAC1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCN(CCF)C2)nn1
InChIInChI=1S/C9H13FN4O/c10-2-4-13-3-1-9(6-13)14-5-8(7-15)11-12-14/h5,7,9H,1-4,6H2
InChIKeyMZJXFAKCAZWSDO-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.31
Rot. Bonds4

About 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde

1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde (PubChem CID 121208657) has the molecular formula C9H13FN4O and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
PubChem CID121208657
Molecular FormulaC9H13FN4O
Molecular Weight212.23 g/mol
Exact Mass212.11
IUPAC Name1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCN(CCF)C2)nn1
InChIInChI=1S/C9H13FN4O/c10-2-4-13-3-1-9(6-13)14-5-8(7-15)11-12-14/h5,7,9H,1-4,6H2
InChIKeyMZJXFAKCAZWSDO-UHFFFAOYSA-N
XLogP0.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
The IUPAC name of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde (CID 121208657) is 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde is O=Cc1cn(C2CCN(CCF)C2)nn1.
What is the InChIKey of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
The InChIKey is MZJXFAKCAZWSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O/c10-2-4-13-3-1-9(6-13)14-5-8(7-15)11-12-14/h5,7,9H,1-4,6H2.
What are the key properties of 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde?
1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde has a molecular weight of 212.23 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)pyrrolidin-3-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 121208657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).