(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H16BrFN2O — CID 81484830

IUPAC(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O/c1-16-8-10-3-2-6-17(10)13(18)9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyLKRVIDVFSVQOPS-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.41
Rot. Bonds3

About (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 81484830) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID81484830
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H16BrFN2O/c1-16-8-10-3-2-6-17(10)13(18)9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyLKRVIDVFSVQOPS-UHFFFAOYSA-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

(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569856
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
(3-bromo-5-fluorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 129380585
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 81484830) is (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LKRVIDVFSVQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-16-8-10-3-2-6-17(10)13(18)9-4-5-11(14)12(15)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3.
What are the key properties of (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-bromo-3-fluorophenyl)-[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 (4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81484830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).