1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine

C9H15BrFN — CID 130627572

IUPAC1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine
SMILESC=C(CBr)CN1CCC(C)(F)C1
InChIInChI=1S/C9H15BrFN/c1-8(5-10)6-12-4-3-9(2,11)7-12/h1,3-7H2,2H3
InChIKeyDEUMIDCBIIXUKY-UHFFFAOYSA-N
MW236.13 g/mol
LogP2.37
Rot. Bonds3

About 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine

1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine (PubChem CID 130627572) has the molecular formula C9H15BrFN and a molecular weight of 236.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine
PubChem CID130627572
Molecular FormulaC9H15BrFN
Molecular Weight236.13 g/mol
Exact Mass235.04
IUPAC Name1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine
SMILESC=C(CBr)CN1CCC(C)(F)C1
InChIInChI=1S/C9H15BrFN/c1-8(5-10)6-12-4-3-9(2,11)7-12/h1,3-7H2,2H3
InChIKeyDEUMIDCBIIXUKY-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine (CID 130627572) is 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine is C=C(CBr)CN1CCC(C)(F)C1.
What is the InChIKey of 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine?
The InChIKey is DEUMIDCBIIXUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrFN/c1-8(5-10)6-12-4-3-9(2,11)7-12/h1,3-7H2,2H3.
What are the key properties of 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine?
1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine has a molecular weight of 236.13 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)prop-2-enyl]-3-fluoro-3-methylpyrrolidine is sourced from PubChem (CID 130627572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).