N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide

C13H17BrFNO2 — CID 80671768

IUPACN-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide
SMILESCOCC(Br)CN(C)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-16(8-11(14)9-18-2)13(17)7-10-4-3-5-12(15)6-10/h3-6,11H,7-9H2,1-2H3
InChIKeyLOUSVWXWQQWMHW-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.24
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide

N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide (PubChem CID 80671768) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide
PubChem CID80671768
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide
SMILESCOCC(Br)CN(C)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-16(8-11(14)9-18-2)13(17)7-10-4-3-5-12(15)6-10/h3-6,11H,7-9H2,1-2H3
InChIKeyLOUSVWXWQQWMHW-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.24
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-chloropropyl)-2-(3-fluorophenyl)-N-methylacetamide
CID 63393863
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide
CID 80671968
2-(3-bromophenyl)-N-(2-bromopropyl)-N-methylacetamide
CID 80665086
2-bromo-3-methoxy-N-methyl-N-[(3-methylphenyl)methyl]propan-1-amine
CID 80691818
2-(3-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 38763351
N-(3,3-dimethylbutan-2-yl)-2-(3-fluorophenyl)-N-methylacetamide
CID 47023720
2-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724716
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-(2-bromopropyl)-2-(4-fluorophenyl)-N-methylacetamide
CID 80665709
5-[[[2-(3-fluorophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222738

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide (CID 80671768) is N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide is COCC(Br)CN(C)C(=O)Cc1cccc(F)c1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide?
The InChIKey is LOUSVWXWQQWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-16(8-11(14)9-18-2)13(17)7-10-4-3-5-12(15)6-10/h3-6,11H,7-9H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide?
N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide has a molecular weight of 318.19 g/mol, XLogP of 2.24, 6 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-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 80671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).