3-but-3-ynyl-3-fluoropyrrolidine

C8H12FN — CID 112564424

IUPAC3-but-3-ynyl-3-fluoropyrrolidine
SMILESC#CCCC1(F)CCNC1
InChIInChI=1S/C8H12FN/c1-2-3-4-8(9)5-6-10-7-8/h1,10H,3-7H2
InChIKeyBUNMFSXTCMEDGM-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.10
Rot. Bonds2

About 3-but-3-ynyl-3-fluoropyrrolidine

3-but-3-ynyl-3-fluoropyrrolidine (PubChem CID 112564424) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-but-3-ynyl-3-fluoropyrrolidine.

Molecular Properties

Compound Name3-but-3-ynyl-3-fluoropyrrolidine
PubChem CID112564424
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name3-but-3-ynyl-3-fluoropyrrolidine
SMILESC#CCCC1(F)CCNC1
InChIInChI=1S/C8H12FN/c1-2-3-4-8(9)5-6-10-7-8/h1,10H,3-7H2
InChIKeyBUNMFSXTCMEDGM-UHFFFAOYSA-N
XLogP1.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-fluoropyrrolidine?
The IUPAC name of 3-but-3-ynyl-3-fluoropyrrolidine (CID 112564424) is 3-but-3-ynyl-3-fluoropyrrolidine.
What is the SMILES notation for 3-but-3-ynyl-3-fluoropyrrolidine?
The canonical SMILES for 3-but-3-ynyl-3-fluoropyrrolidine is C#CCCC1(F)CCNC1.
What is the InChIKey of 3-but-3-ynyl-3-fluoropyrrolidine?
The InChIKey is BUNMFSXTCMEDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-2-3-4-8(9)5-6-10-7-8/h1,10H,3-7H2.
What are the key properties of 3-but-3-ynyl-3-fluoropyrrolidine?
3-but-3-ynyl-3-fluoropyrrolidine has a molecular weight of 141.19 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-fluoropyrrolidine is sourced from PubChem (CID 112564424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).