3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine

C12H22FN — CID 166944926

IUPAC3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine
SMILESC=CCCC1CN(CCF)CC1CC
InChIInChI=1S/C12H22FN/c1-3-5-6-12-10-14(8-7-13)9-11(12)4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyYHXFMIXDRKXHJN-UHFFFAOYSA-N
MW199.31 g/mol
LogP2.88
Rot. Bonds6

About 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine

3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine (PubChem CID 166944926) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine.

Molecular Properties

Compound Name3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine
PubChem CID166944926
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine
SMILESC=CCCC1CN(CCF)CC1CC
InChIInChI=1S/C12H22FN/c1-3-5-6-12-10-14(8-7-13)9-11(12)4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyYHXFMIXDRKXHJN-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine?
The IUPAC name of 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine (CID 166944926) is 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine.
What is the SMILES notation for 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine?
The canonical SMILES for 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine is C=CCCC1CN(CCF)CC1CC.
What is the InChIKey of 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine?
The InChIKey is YHXFMIXDRKXHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN/c1-3-5-6-12-10-14(8-7-13)9-11(12)4-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine?
3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine has a molecular weight of 199.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-ethyl-1-(2-fluoroethyl)pyrrolidine is sourced from PubChem (CID 166944926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).