2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide

C12H15BrFN3O2 — CID 83120854

IUPAC2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
SMILESCN(C)C(=O)NCCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFN3O2/c1-17(2)12(19)16-6-5-15-11(18)9-4-3-8(14)7-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyTWPYLTADFWVSBQ-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.59
Rot. Bonds4

About 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide

2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide (PubChem CID 83120854) has the molecular formula C12H15BrFN3O2 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
PubChem CID83120854
Molecular FormulaC12H15BrFN3O2
Molecular Weight332.17 g/mol
Exact Mass331.03
IUPAC Name2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
SMILESCN(C)C(=O)NCCNC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFN3O2/c1-17(2)12(19)16-6-5-15-11(18)9-4-3-8(14)7-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyTWPYLTADFWVSBQ-UHFFFAOYSA-N
XLogP1.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
2-bromo-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119507213
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-fluorobenzamide
CID 95167793
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-2-hydroxybenzamide
CID 83120499
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
2-bromo-4-fluorobenzohydrazide
CID 16780865
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-2-methoxybenzamide
CID 83121333
2-bromo-N-[[1-(dimethylamino)cycloheptyl]methyl]-4-fluorobenzamide
CID 18165149

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide (CID 83120854) is 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide is CN(C)C(=O)NCCNC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide?
The InChIKey is TWPYLTADFWVSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O2/c1-17(2)12(19)16-6-5-15-11(18)9-4-3-8(14)7-10(9)13/h3-4,7H,5-6H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide?
2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide has a molecular weight of 332.17 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 83120854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).