N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide

C13H17BrFNO2 — CID 106244956

IUPACN-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
SMILESCOCC(Br)CCNC(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H17BrFNO2/c1-9-3-4-11(15)7-12(9)13(17)16-6-5-10(14)8-18-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyZCILQRCDEOQTJO-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.66
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide

N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide (PubChem CID 106244956) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
PubChem CID106244956
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
SMILESCOCC(Br)CCNC(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H17BrFNO2/c1-9-3-4-11(15)7-12(9)13(17)16-6-5-10(14)8-18-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyZCILQRCDEOQTJO-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

2-bromo-N-(3-bromo-4-methoxybutyl)-5-fluorobenzamide
CID 114163364
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
N-(3-bromo-4-methoxybutyl)-2-hydroxy-3-methylbenzamide
CID 106245322
N-(2-bromo-3-methoxypropyl)-2,5-difluorobenzamide
CID 114310126
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-[2-(2-bromoethoxy)ethyl]-5-fluoro-2-methylbenzamide
CID 114309490
N-(3-bromo-4-methoxybutyl)-3-methoxy-4-methylbenzamide
CID 106245135
N-(3-amino-4-methoxybutyl)-2,5-difluorobenzamide
CID 114163031
4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide (CID 106244956) is N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide is COCC(Br)CCNC(=O)c1cc(F)ccc1C.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide?
The InChIKey is ZCILQRCDEOQTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9-3-4-11(15)7-12(9)13(17)16-6-5-10(14)8-18-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide?
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-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-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 106244956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).