3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole

C11H16FNO — CID 137438973

IUPAC3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole
SMILESC=CCC(F)c1ccn(CCOC)c1
InChIInChI=1S/C11H16FNO/c1-3-4-11(12)10-5-6-13(9-10)7-8-14-2/h3,5-6,9,11H,1,4,7-8H2,2H3
InChIKeyFVIQGUDHESTKDL-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.72
Rot. Bonds6

About 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole

3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole (PubChem CID 137438973) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole.

Molecular Properties

Compound Name3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole
PubChem CID137438973
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole
SMILESC=CCC(F)c1ccn(CCOC)c1
InChIInChI=1S/C11H16FNO/c1-3-4-11(12)10-5-6-13(9-10)7-8-14-2/h3,5-6,9,11H,1,4,7-8H2,2H3
InChIKeyFVIQGUDHESTKDL-UHFFFAOYSA-N
XLogP2.72
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole?
The IUPAC name of 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole (CID 137438973) is 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole.
What is the SMILES notation for 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole?
The canonical SMILES for 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole is C=CCC(F)c1ccn(CCOC)c1.
What is the InChIKey of 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole?
The InChIKey is FVIQGUDHESTKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO/c1-3-4-11(12)10-5-6-13(9-10)7-8-14-2/h3,5-6,9,11H,1,4,7-8H2,2H3.
What are the key properties of 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole?
3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole has a molecular weight of 197.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorobut-3-enyl)-1-(2-methoxyethyl)pyrrole is sourced from PubChem (CID 137438973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).