N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide

C13H17BrFNO2 — CID 106156531

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-9-3-4-12(15)11(7-9)13(17)16-10(5-6-14)8-18-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyZNKFPXKKXFAGAW-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.66
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide

N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide (PubChem CID 106156531) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
PubChem CID106156531
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
SMILESCOCC(CCBr)NC(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-9-3-4-12(15)11(7-9)13(17)16-10(5-6-14)8-18-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyZNKFPXKKXFAGAW-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
2-fluoro-N-(1-methoxybutan-2-yl)-4-methylbenzamide
CID 79796029
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 106155981
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
N-(4-bromo-1-methoxybutan-2-yl)-2,5-dimethoxybenzamide
CID 106156393
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103919965
N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106156113
N-(4-bromo-1-methoxybutan-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 114151318

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide (CID 106156531) is N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide is COCC(CCBr)NC(=O)c1cc(C)ccc1F.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide?
The InChIKey is ZNKFPXKKXFAGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9-3-4-12(15)11(7-9)13(17)16-10(5-6-14)8-18-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide has a molecular weight of 318.19 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 106156531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).