N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide

C13H17BrFN3O — CID 115171586

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)N1CCNCC1
InChIInChI=1S/C13H17BrFN3O/c1-17(13(19)18-6-4-16-5-7-18)9-10-8-11(14)2-3-12(10)15/h2-3,8,16H,4-7,9H2,1H3
InChIKeyNPWHKTBCBRLURE-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.05
Rot. Bonds2

About N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide (PubChem CID 115171586) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
PubChem CID115171586
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)N1CCNCC1
InChIInChI=1S/C13H17BrFN3O/c1-17(13(19)18-6-4-16-5-7-18)9-10-8-11(14)2-3-12(10)15/h2-3,8,16H,4-7,9H2,1H3
InChIKeyNPWHKTBCBRLURE-UHFFFAOYSA-N
XLogP2.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-piperidin-4-ylbutanamide;hydrochloride
CID 119764793
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
5-bromo-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454675
N-[(3-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 28802293
(3R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 124592944
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120929772
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119312640
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide (CID 115171586) is N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide is CN(Cc1cc(Br)ccc1F)C(=O)N1CCNCC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is NPWHKTBCBRLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c1-17(13(19)18-6-4-16-5-7-18)9-10-8-11(14)2-3-12(10)15/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 330.20 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 115171586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).