N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H16FNO3 — CID 9117011

IUPACN-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16FNO3/c18-14-4-2-1-3-12(14)7-8-19-17(20)13-5-6-15-16(11-13)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20)
InChIKeyBBDGFZNYUFZNHK-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.57
Rot. Bonds4

About N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 9117011) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID9117011
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16FNO3/c18-14-4-2-1-3-12(14)7-8-19-17(20)13-5-6-15-16(11-13)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20)
InChIKeyBBDGFZNYUFZNHK-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 9117011) is N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BBDGFZNYUFZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-14-4-2-1-3-12(14)7-8-19-17(20)13-5-6-15-16(11-13)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 9117011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).