(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C14H18BrFN2O — CID 79026052

IUPAC(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cc(F)ccc2Br)CC1N(C)C
InChIInChI=1S/C14H18BrFN2O/c1-9-7-18(8-13(9)17(2)3)14(19)11-6-10(16)4-5-12(11)15/h4-6,9,13H,7-8H2,1-3H3
InChIKeyIDFDMYKODWQOTG-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.61
Rot. Bonds2

About (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 79026052) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID79026052
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cc(F)ccc2Br)CC1N(C)C
InChIInChI=1S/C14H18BrFN2O/c1-9-7-18(8-13(9)17(2)3)14(19)11-6-10(16)4-5-12(11)15/h4-6,9,13H,7-8H2,1-3H3
InChIKeyIDFDMYKODWQOTG-UHFFFAOYSA-N
XLogP2.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026053
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(2-bromo-5-fluorophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55216223
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
(2-bromo-5-fluorophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593396
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-[3-fluoro-2-(methylamino)phenyl]methanone
CID 81475543
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829048
(6-amino-1,3-benzodioxol-5-yl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 103543301
(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone
CID 70713270

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 79026052) is (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is CC1CN(C(=O)c2cc(F)ccc2Br)CC1N(C)C.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is IDFDMYKODWQOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-9-7-18(8-13(9)17(2)3)14(19)11-6-10(16)4-5-12(11)15/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 329.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 79026052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).