N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide

C16H11F4NO3 — CID 112794847

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C16H11F4NO3/c17-10-6-9(13(18)15(20)14(10)19)16(22)21-7-8-1-2-11-12(5-8)24-4-3-23-11/h1-2,5-6H,3-4,7H2,(H,21,22)
InChIKeyPGVBZPZDNGCAEQ-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.94
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide (PubChem CID 112794847) has the molecular formula C16H11F4NO3 and a molecular weight of 341.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
PubChem CID112794847
Molecular FormulaC16H11F4NO3
Molecular Weight341.26 g/mol
Exact Mass341.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C16H11F4NO3/c17-10-6-9(13(18)15(20)14(10)19)16(22)21-7-8-1-2-11-12(5-8)24-4-3-23-11/h1-2,5-6H,3-4,7H2,(H,21,22)
InChIKeyPGVBZPZDNGCAEQ-UHFFFAOYSA-N
XLogP2.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
CID 27761113
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 31136944
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 27761173
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenoxybenzamide
CID 27761128

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide (CID 112794847) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide is O=C(NCc1ccc2c(c1)OCCO2)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide?
The InChIKey is PGVBZPZDNGCAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO3/c17-10-6-9(13(18)15(20)14(10)19)16(22)21-7-8-1-2-11-12(5-8)24-4-3-23-11/h1-2,5-6H,3-4,7H2,(H,21,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide has a molecular weight of 341.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide is sourced from PubChem (CID 112794847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).