(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone

C12H13BrFNO — CID 106544432

IUPAC(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C12H13BrFNO/c1-8-5-6-15(7-8)12(16)9-3-2-4-10(13)11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyCUMADYQIMOYYAD-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.07
Rot. Bonds1

About (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone

(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 106544432) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
PubChem CID106544432
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(Br)c2F)C1
InChIInChI=1S/C12H13BrFNO/c1-8-5-6-15(7-8)12(16)9-3-2-4-10(13)11(9)14/h2-4,8H,5-7H2,1H3
InChIKeyCUMADYQIMOYYAD-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
(3-bromo-2-fluorophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 106548067
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
[2-(1-aminoethyl)morpholin-4-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956289
N-[[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]acetamide
CID 106544352
N-[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]propanamide
CID 106544278
(3-bromo-2-fluorophenyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 106547486
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone (CID 106544432) is (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(Br)c2F)C1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is CUMADYQIMOYYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8-5-6-15(7-8)12(16)9-3-2-4-10(13)11(9)14/h2-4,8H,5-7H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 286.14 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 106544432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).