(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H16BrFN2O — CID 124569856

IUPAC(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN2O/c1-16-8-10-3-2-6-17(10)13(18)11-7-9(15)4-5-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyZAOKHBFYSHPWRI-JTQLQIEISA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds3

About (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124569856) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124569856
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN1C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN2O/c1-16-8-10-3-2-6-17(10)13(18)11-7-9(15)4-5-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyZAOKHBFYSHPWRI-JTQLQIEISA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 55168737
(2-bromo-5-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62888810
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503
2-[(2R)-1-(2-bromo-5-fluorobenzoyl)piperidin-2-yl]acetamide
CID 95309748
(2-bromo-5-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248375
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124569856) is (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCCN1C(=O)c1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZAOKHBFYSHPWRI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-16-8-10-3-2-6-17(10)13(18)11-7-9(15)4-5-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 315.19 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124569856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).