N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H11F2NO3 — CID 958579

IUPACN-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11F2NO3/c16-10-2-3-12(11(17)8-10)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeySSSLMUQMALNQOI-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.99
Rot. Bonds2

About N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 958579) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID958579
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC NameN-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11F2NO3/c16-10-2-3-12(11(17)8-10)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeySSSLMUQMALNQOI-UHFFFAOYSA-N
XLogP2.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 958579) is N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is SSSLMUQMALNQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-10-2-3-12(11(17)8-10)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6H2,(H,18,19).
What are the key properties of N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 291.25 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 958579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).