3-fluoropyrrolidine-3-carbaldehyde

C5H8FNO — CID 89379154

IUPAC3-fluoropyrrolidine-3-carbaldehyde
SMILESO=CC1(F)CCNC1
InChIInChI=1S/C5H8FNO/c6-5(4-8)1-2-7-3-5/h4,7H,1-3H2
InChIKeyIUPBPMSYKGAJTB-UHFFFAOYSA-N
MW117.12 g/mol
LogP-0.11
Rot. Bonds1

About 3-fluoropyrrolidine-3-carbaldehyde

3-fluoropyrrolidine-3-carbaldehyde (PubChem CID 89379154) has the molecular formula C5H8FNO and a molecular weight of 117.12 g/mol. Its IUPAC name is 3-fluoropyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name3-fluoropyrrolidine-3-carbaldehyde
PubChem CID89379154
Molecular FormulaC5H8FNO
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name3-fluoropyrrolidine-3-carbaldehyde
SMILESO=CC1(F)CCNC1
InChIInChI=1S/C5H8FNO/c6-5(4-8)1-2-7-3-5/h4,7H,1-3H2
InChIKeyIUPBPMSYKGAJTB-UHFFFAOYSA-N
XLogP-0.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
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 3-fluoropyrrolidine-3-carbaldehyde?
The IUPAC name of 3-fluoropyrrolidine-3-carbaldehyde (CID 89379154) is 3-fluoropyrrolidine-3-carbaldehyde.
What is the SMILES notation for 3-fluoropyrrolidine-3-carbaldehyde?
The canonical SMILES for 3-fluoropyrrolidine-3-carbaldehyde is O=CC1(F)CCNC1.
What is the InChIKey of 3-fluoropyrrolidine-3-carbaldehyde?
The InChIKey is IUPBPMSYKGAJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO/c6-5(4-8)1-2-7-3-5/h4,7H,1-3H2.
What are the key properties of 3-fluoropyrrolidine-3-carbaldehyde?
3-fluoropyrrolidine-3-carbaldehyde has a molecular weight of 117.12 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropyrrolidine-3-carbaldehyde is sourced from PubChem (CID 89379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).