N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide

C17H15BrFNO4 — CID 18116197

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C17H15BrFNO4/c1-20(8-11-2-4-15-16(6-11)24-10-23-15)17(21)9-22-14-5-3-12(19)7-13(14)18/h2-7H,8-10H2,1H3
InChIKeyBXRMARFQSOJAJM-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.35
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide (PubChem CID 18116197) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide
PubChem CID18116197
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C17H15BrFNO4/c1-20(8-11-2-4-15-16(6-11)24-10-23-15)17(21)9-22-14-5-3-12(19)7-13(14)18/h2-7H,8-10H2,1H3
InChIKeyBXRMARFQSOJAJM-UHFFFAOYSA-N
XLogP3.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 17414877
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
CID 18143447
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
2-(3-acetylphenoxy)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylacetamide
CID 32544144
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide
CID 55372070
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319
2-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119179699
2-(2-bromo-4-fluorophenoxy)-N-cyclohexyl-N-methylacetamide
CID 112786473
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide (CID 18116197) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccc(F)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide?
The InChIKey is BXRMARFQSOJAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-20(8-11-2-4-15-16(6-11)24-10-23-15)17(21)9-22-14-5-3-12(19)7-13(14)18/h2-7H,8-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide has a molecular weight of 396.21 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide is sourced from PubChem (CID 18116197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).