N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C15H10F2INO3 — CID 60610928

IUPACN-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(Nc1cc(F)c(I)c(F)c1)c1cccc2c1OCCO2
InChIInChI=1S/C15H10F2INO3/c16-10-6-8(7-11(17)13(10)18)19-15(20)9-2-1-3-12-14(9)22-5-4-21-12/h1-3,6-7H,4-5H2,(H,19,20)
InChIKeySPAXNDAUHGVIJX-UHFFFAOYSA-N
MW417.15 g/mol
LogP3.59
Rot. Bonds2

About N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 60610928) has the molecular formula C15H10F2INO3 and a molecular weight of 417.15 g/mol. Its IUPAC name is N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID60610928
Molecular FormulaC15H10F2INO3
Molecular Weight417.15 g/mol
Exact Mass416.97
IUPAC NameN-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(Nc1cc(F)c(I)c(F)c1)c1cccc2c1OCCO2
InChIInChI=1S/C15H10F2INO3/c16-10-6-8(7-11(17)13(10)18)19-15(20)9-2-1-3-12-14(9)22-5-4-21-12/h1-3,6-7H,4-5H2,(H,19,20)
InChIKeySPAXNDAUHGVIJX-UHFFFAOYSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 60610928) is N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(Nc1cc(F)c(I)c(F)c1)c1cccc2c1OCCO2.
What is the InChIKey of N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is SPAXNDAUHGVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2INO3/c16-10-6-8(7-11(17)13(10)18)19-15(20)9-2-1-3-12-14(9)22-5-4-21-12/h1-3,6-7H,4-5H2,(H,19,20).
What are the key properties of N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 417.15 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 60610928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).