N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide

C13H17BrFNO2 — CID 80671755

IUPACN-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-9-4-5-12(15)11(6-9)13(17)16(2)7-10(14)8-18-3/h4-6,10H,7-8H2,1-3H3
InChIKeySNNJNBKYVUYMOM-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.62
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide

N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide (PubChem CID 80671755) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
PubChem CID80671755
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-9-4-5-12(15)11(6-9)13(17)16(2)7-10(14)8-18-3/h4-6,10H,7-8H2,1-3H3
InChIKeySNNJNBKYVUYMOM-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-N,5-dimethylbenzamide
CID 80670555
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
CID 80671445
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 80678585
5-amino-2-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 54994795
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80678208

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide (CID 80671755) is N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide is COCC(Br)CN(C)C(=O)c1cc(C)ccc1F.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide?
The InChIKey is SNNJNBKYVUYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9-4-5-12(15)11(6-9)13(17)16(2)7-10(14)8-18-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide?
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide has a molecular weight of 318.19 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide is sourced from PubChem (CID 80671755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).