[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C12H13BrFNO — CID 74554951

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC1CBr
InChIInChI=1S/C12H13BrFNO/c13-8-11-2-1-7-15(11)12(16)9-3-5-10(14)6-4-9/h3-6,11H,1-2,7-8H2
InChIKeyPBEAYNYXGLMNKZ-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.83
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 74554951) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID74554951
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCCC1CBr
InChIInChI=1S/C12H13BrFNO/c13-8-11-2-1-7-15(11)12(16)9-3-5-10(14)6-4-9/h3-6,11H,1-2,7-8H2
InChIKeyPBEAYNYXGLMNKZ-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
(3-bromo-5-fluorophenyl)-[2-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80678250
4-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzamide
CID 94805691
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
methyl [(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]methanesulfonate
CID 87870003
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 74554951) is [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCCC1CBr.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is PBEAYNYXGLMNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-8-11-2-1-7-15(11)12(16)9-3-5-10(14)6-4-9/h3-6,11H,1-2,7-8H2.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 286.14 g/mol, XLogP of 2.83, 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]-(4-fluorophenyl)methanone is sourced from PubChem (CID 74554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).