N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide

C15H11BrFNO3 — CID 61149573

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
SMILESO=C(NCc1cccc2c1OCO2)c1ccc(F)cc1Br
InChIInChI=1S/C15H11BrFNO3/c16-12-6-10(17)4-5-11(12)15(19)18-7-9-2-1-3-13-14(9)21-8-20-13/h1-6H,7-8H2,(H,18,19)
InChIKeyCFLQPUJYCMGSJQ-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.25
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide

N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide (PubChem CID 61149573) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
PubChem CID61149573
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide
SMILESO=C(NCc1cccc2c1OCO2)c1ccc(F)cc1Br
InChIInChI=1S/C15H11BrFNO3/c16-12-6-10(17)4-5-11(12)15(19)18-7-9-2-1-3-13-14(9)21-8-20-13/h1-6H,7-8H2,(H,18,19)
InChIKeyCFLQPUJYCMGSJQ-UHFFFAOYSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2,4-dibromobenzamide
CID 103882622
N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 55899212
4-amino-N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzamide
CID 107794291
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80711178
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-4-methylbenzamide
CID 79466746
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293674
3-amino-N-(1,3-benzodioxol-4-ylmethyl)benzamide
CID 61212849
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077
2-bromo-N-[(3-chlorophenyl)methyl]-4-fluorobenzamide
CID 9209881
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide (CID 61149573) is N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide is O=C(NCc1cccc2c1OCO2)c1ccc(F)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide?
The InChIKey is CFLQPUJYCMGSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-12-6-10(17)4-5-11(12)15(19)18-7-9-2-1-3-13-14(9)21-8-20-13/h1-6H,7-8H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide?
N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide has a molecular weight of 352.16 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-bromo-4-fluorobenzamide is sourced from PubChem (CID 61149573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).