N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C16H13BrFNO3 — CID 55579436

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrFNO3/c1-19(8-11-6-12(17)3-4-13(11)18)16(20)10-2-5-14-15(7-10)22-9-21-14/h2-7H,8-9H2,1H3
InChIKeyLQAHGNPCNOJBJZ-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.59
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 55579436) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID55579436
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13BrFNO3/c1-19(8-11-6-12(17)3-4-13(11)18)16(20)10-2-5-14-15(7-10)22-9-21-14/h2-7H,8-9H2,1H3
InChIKeyLQAHGNPCNOJBJZ-UHFFFAOYSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 55579974
3-bromo-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 103706385
4-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 55580589
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
3-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylpropanamide
CID 55595029
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-[(2-ethoxy-3-pyridinyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 53184935
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 55579436) is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(Cc1cc(Br)ccc1F)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is LQAHGNPCNOJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-19(8-11-6-12(17)3-4-13(11)18)16(20)10-2-5-14-15(7-10)22-9-21-14/h2-7H,8-9H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 366.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55579436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).