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

C13H16BrFN2O — CID 63184756

IUPAC(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C13H16BrFN2O/c1-16(2)10-5-6-17(8-10)13(18)11-7-9(14)3-4-12(11)15/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPOLISWKHPVGUKY-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.36
Rot. Bonds2

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

(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 63184756) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID63184756
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C13H16BrFN2O/c1-16(2)10-5-6-17(8-10)13(18)11-7-9(14)3-4-12(11)15/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyPOLISWKHPVGUKY-UHFFFAOYSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
(5-bromo-2-fluorophenyl)-(3-methoxyazetidin-1-yl)methanone
CID 157010623
[3-(dimethylamino)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79881812
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
(5-amino-2-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43585610

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 63184756) is (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2cc(Br)ccc2F)C1.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is POLISWKHPVGUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-16(2)10-5-6-17(8-10)13(18)11-7-9(14)3-4-12(11)15/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 315.19 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63184756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).