[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone

C13H15BrFNO — CID 81478415

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CBr)C2)c1F
InChIInChI=1S/C13H15BrFNO/c1-9-3-2-4-11(12(9)15)13(17)16-6-5-10(7-14)8-16/h2-4,10H,5-8H2,1H3
InChIKeyPLOKCCJJOVZGMA-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.99
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone (PubChem CID 81478415) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
PubChem CID81478415
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(CBr)C2)c1F
InChIInChI=1S/C13H15BrFNO/c1-9-3-2-4-11(12(9)15)13(17)16-6-5-10(7-14)8-16/h2-4,10H,5-8H2,1H3
InChIKeyPLOKCCJJOVZGMA-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(2-fluoro-3-methylphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775406
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 80667822
(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
[4-(ethylaminomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81477977
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(2-fluoro-3-methylphenyl)-[(3R)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 124752994
[3-(bromomethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830750
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone (CID 81478415) is [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(CBr)C2)c1F.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is PLOKCCJJOVZGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-9-3-2-4-11(12(9)15)13(17)16-6-5-10(7-14)8-16/h2-4,10H,5-8H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 300.17 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 81478415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).