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

C12H13BrFNO — CID 80667822

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC(CBr)C1
InChIInChI=1S/C12H13BrFNO/c13-7-9-5-6-15(8-9)12(16)10-3-1-2-4-11(10)14/h1-4,9H,5-8H2
InChIKeyUOYVWSIXNMAGDI-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.68
Rot. Bonds2

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

[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 80667822) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
PubChem CID80667822
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCC(CBr)C1
InChIInChI=1S/C12H13BrFNO/c13-7-9-5-6-15(8-9)12(16)10-3-1-2-4-11(10)14/h1-4,9H,5-8H2
InChIKeyUOYVWSIXNMAGDI-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.68
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)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80667434
(3-aminoazetidin-1-yl)-(2-fluorophenyl)methanone
CID 63755092
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(2-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977657
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112625110
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(2-fluorophenyl)methanone
CID 110661954
[3-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 80660398
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone (CID 80667822) is [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is UOYVWSIXNMAGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-7-9-5-6-15(8-9)12(16)10-3-1-2-4-11(10)14/h1-4,9H,5-8H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 286.14 g/mol, XLogP of 2.68, 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-fluorophenyl)methanone is sourced from PubChem (CID 80667822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).