1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

C13H17BrFN3O — CID 116735536

IUPAC1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H17BrFN3O/c1-17(2)13(19)11-4-3-5-18(11)12-6-8(14)9(15)7-10(12)16/h6-7,11H,3-5,16H2,1-2H3
InChIKeyOFQCLKGNZBOBFJ-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.23
Rot. Bonds2

About 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 116735536) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID116735536
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H17BrFN3O/c1-17(2)13(19)11-4-3-5-18(11)12-6-8(14)9(15)7-10(12)16/h6-7,11H,3-5,16H2,1-2H3
InChIKeyOFQCLKGNZBOBFJ-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 116735707
(2S)-1-(4,5-diamino-2-chlorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 129391550
4-bromo-2-(2,3-dimethylpiperidin-1-yl)-5-fluoroaniline
CID 116735820
5-bromo-4-fluoro-2-(2-methylpyrrolidin-1-yl)aniline
CID 66110125
5-bromo-4-fluoro-2-[(2R)-2-methylpyrrolidin-1-yl]aniline
CID 168927625
4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline
CID 116736061
1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 103552707
(2R)-1-(3-amino-4-pyridinyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 93173237
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55215875
1-(2-amino-4-fluoro-5-methylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 103590158
1-(5-amino-1H-pyrazol-4-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 82234963

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (CID 116735536) is 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1c1cc(Br)c(F)cc1N.
What is the InChIKey of 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OFQCLKGNZBOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c1-17(2)13(19)11-4-3-5-18(11)12-6-8(14)9(15)7-10(12)16/h6-7,11H,3-5,16H2,1-2H3.
What are the key properties of 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 330.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 116735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).