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

C14H18BrFN2O — CID 62888810

IUPAC(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H18BrFN2O/c1-17(2)9-11-4-3-7-18(11)14(19)12-8-10(16)5-6-13(12)15/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyNIOIAODVBWIYCI-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.75
Rot. Bonds3

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

(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 62888810) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID62888810
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C14H18BrFN2O/c1-17(2)9-11-4-3-7-18(11)14(19)12-8-10(16)5-6-13(12)15/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyNIOIAODVBWIYCI-UHFFFAOYSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569856
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
2-[(2R)-1-(2-bromo-5-fluorobenzoyl)piperidin-2-yl]acetamide
CID 95309748
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
(2-bromo-5-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430553
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886056
(3-amino-5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107872705
(2-bromo-5-fluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62274236
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (CID 62888810) is (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is CN(C)CC1CCCN1C(=O)c1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NIOIAODVBWIYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-17(2)9-11-4-3-7-18(11)14(19)12-8-10(16)5-6-13(12)15/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 329.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62888810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).