N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide

C16H13FN2O4 — CID 9442147

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
SMILESO=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FN2O4/c17-12-4-2-1-3-11(12)16(21)18-8-15(20)19-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeyKMKAPACOFODWGP-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.92
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide

N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide (PubChem CID 9442147) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
PubChem CID9442147
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
SMILESO=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13FN2O4/c17-12-4-2-1-3-11(12)16(21)18-8-15(20)19-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
InChIKeyKMKAPACOFODWGP-UHFFFAOYSA-N
XLogP1.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide (CID 9442147) is N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide is O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide?
The InChIKey is KMKAPACOFODWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-12-4-2-1-3-11(12)16(21)18-8-15(20)19-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide?
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide has a molecular weight of 316.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide is sourced from PubChem (CID 9442147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).