3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide

C12H16BrFN2O — CID 99849695

IUPAC3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
SMILESCNC[C@H](C)CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O/c1-8(6-15-2)7-16-12(17)9-3-4-11(14)10(13)5-9/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyXSKXDRNHIJTPAL-QMMMGPOBSA-N
MW303.18 g/mol
LogP2.17
Rot. Bonds5

About 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide

3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide (PubChem CID 99849695) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
PubChem CID99849695
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
SMILESCNC[C@H](C)CNC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H16BrFN2O/c1-8(6-15-2)7-16-12(17)9-3-4-11(14)10(13)5-9/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyXSKXDRNHIJTPAL-QMMMGPOBSA-N
XLogP2.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-difluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325194
3,4-difluoro-N-[(2R)-2-methyl-3-(methylamino)propyl]benzamide
CID 97325195
N-(2-aminopropyl)-3-bromo-4-fluorobenzamide
CID 107956111
3-bromo-N-(2-bromo-3-methylbutyl)-4-fluorobenzamide
CID 107956828
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
6-bromo-N-[2-methyl-3-(methylamino)propyl]naphthalene-2-carboxamide
CID 115354259
3-bromo-N-(2-bromo-3-ethylpentyl)-4-fluorobenzamide
CID 106288362
3-bromo-N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 107956765
4-methyl-N-[2-methyl-3-(methylamino)propyl]benzamide
CID 81479378
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528184
3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 113244840
N-(2-amino-2-phenylethyl)-3-bromo-4-fluorobenzamide
CID 103806531

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide (CID 99849695) is 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide is CNC[C@H](C)CNC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide?
The InChIKey is XSKXDRNHIJTPAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-8(6-15-2)7-16-12(17)9-3-4-11(14)10(13)5-9/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide?
3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide has a molecular weight of 303.18 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(2S)-2-methyl-3-(methylamino)propyl]benzamide is sourced from PubChem (CID 99849695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).