[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone

C13H15BrFNO — CID 80677688

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCC1CBr
InChIInChI=1S/C13H15BrFNO/c1-9-4-5-10(15)7-12(9)13(17)16-6-2-3-11(16)8-14/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyAAKYKSXVFMHEEF-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.13
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 80677688) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID80677688
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCC1CBr
InChIInChI=1S/C13H15BrFNO/c1-9-4-5-10(15)7-12(9)13(17)16-6-2-3-11(16)8-14/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyAAKYKSXVFMHEEF-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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

[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
(5-fluoro-2-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79540818
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62888810

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone (CID 80677688) is [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CCCC1CBr.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is AAKYKSXVFMHEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-9-4-5-10(15)7-12(9)13(17)16-6-2-3-11(16)8-14/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 300.17 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 80677688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).