N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide

C15H11BrFNO3 — CID 55899212

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCc1cc(F)ccc1Br)c1cccc2c1OCO2
InChIInChI=1S/C15H11BrFNO3/c16-12-5-4-10(17)6-9(12)7-18-15(19)11-2-1-3-13-14(11)21-8-20-13/h1-6H,7-8H2,(H,18,19)
InChIKeyWCZKNHVELZTEDR-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.25
Rot. Bonds3

About N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide

N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55899212) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55899212
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NCc1cc(F)ccc1Br)c1cccc2c1OCO2
InChIInChI=1S/C15H11BrFNO3/c16-12-5-4-10(17)6-9(12)7-18-15(19)11-2-1-3-13-14(11)21-8-20-13/h1-6H,7-8H2,(H,18,19)
InChIKeyWCZKNHVELZTEDR-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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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide (CID 55899212) is N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide is O=C(NCc1cc(F)ccc1Br)c1cccc2c1OCO2.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is WCZKNHVELZTEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-12-5-4-10(17)6-9(12)7-18-15(19)11-2-1-3-13-14(11)21-8-20-13/h1-6H,7-8H2,(H,18,19).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide?
N-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide 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-[(2-bromo-5-fluorophenyl)methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55899212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).