N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide

C13H17BrFNO3 — CID 102885157

IUPACN-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H17BrFNO3/c1-16(7-9(14)8-18-2)13(17)11-5-4-10(19-3)6-12(11)15/h4-6,9H,7-8H2,1-3H3
InChIKeyRRCDALCGHJJWEC-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.32
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide

N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide (PubChem CID 102885157) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
PubChem CID102885157
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC NameN-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1ccc(OC)cc1F
InChIInChI=1S/C13H17BrFNO3/c1-16(7-9(14)8-18-2)13(17)11-5-4-10(19-3)6-12(11)15/h4-6,9H,7-8H2,1-3H3
InChIKeyRRCDALCGHJJWEC-UHFFFAOYSA-N
XLogP2.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 80678585
N-(2-aminopropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885366
2-fluoro-4-methoxy-N-methyl-N-(2-methylbutyl)benzamide
CID 113234175
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
2-fluoro-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 103747382
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
CID 80670555
N-(2-chloro-3-methoxypropyl)-2,4-difluoro-N-methylbenzamide
CID 55186682
2-fluoro-4-methoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 113218973

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide (CID 102885157) is N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide is COCC(Br)CN(C)C(=O)c1ccc(OC)cc1F.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide?
The InChIKey is RRCDALCGHJJWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-16(7-9(14)8-18-2)13(17)11-5-4-10(19-3)6-12(11)15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide?
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide has a molecular weight of 334.19 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 102885157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).