N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide

C12H14BrF2NO2 — CID 80671246

IUPACN-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-16(6-8(13)7-18-2)12(17)9-4-3-5-10(14)11(9)15/h3-5,8H,6-7H2,1-2H3
InChIKeyJHNCYXBMYGCKRZ-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.45
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide

N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide (PubChem CID 80671246) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
PubChem CID80671246
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC NameN-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cccc(F)c1F
InChIInChI=1S/C12H14BrF2NO2/c1-16(6-8(13)7-18-2)12(17)9-4-3-5-10(14)11(9)15/h3-5,8H,6-7H2,1-2H3
InChIKeyJHNCYXBMYGCKRZ-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.45
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)-N,2,3-trimethylbenzamide
CID 80671445
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
2,3-difluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 55110703
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80678208
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
2,3-difluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 80710110
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
2,3-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 62661170
2,3-difluoro-N-methyl-N-propylbenzamide
CID 62649186
N-(2-bromo-3-methoxypropyl)-3-(dimethylamino)-N-methylbenzamide
CID 80670757

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide (CID 80671246) is N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide is COCC(Br)CN(C)C(=O)c1cccc(F)c1F.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide?
The InChIKey is JHNCYXBMYGCKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-16(6-8(13)7-18-2)12(17)9-4-3-5-10(14)11(9)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide?
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide has a molecular weight of 322.15 g/mol, XLogP of 2.45, 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)-2,3-difluoro-N-methylbenzamide is sourced from PubChem (CID 80671246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).