N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide

C18H15F4NO3 — CID 71882151

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
SMILESCC(C)(CNC(=O)c1cc(F)c(F)c(F)c1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F4NO3/c1-18(2,9-3-4-12-13(5-9)26-8-25-12)7-23-17(24)10-6-11(19)15(21)16(22)14(10)20/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeyCBIRSTVWKGGTKM-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.68
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide (PubChem CID 71882151) has the molecular formula C18H15F4NO3 and a molecular weight of 369.31 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
PubChem CID71882151
Molecular FormulaC18H15F4NO3
Molecular Weight369.31 g/mol
Exact Mass369.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
SMILESCC(C)(CNC(=O)c1cc(F)c(F)c(F)c1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F4NO3/c1-18(2,9-3-4-12-13(5-9)26-8-25-12)7-23-17(24)10-6-11(19)15(21)16(22)14(10)20/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeyCBIRSTVWKGGTKM-UHFFFAOYSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.68
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

4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylbenzamide
CID 113090578
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 71935205
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide (CID 71882151) is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide is CC(C)(CNC(=O)c1cc(F)c(F)c(F)c1F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide?
The InChIKey is CBIRSTVWKGGTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO3/c1-18(2,9-3-4-12-13(5-9)26-8-25-12)7-23-17(24)10-6-11(19)15(21)16(22)14(10)20/h3-6H,7-8H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide?
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide has a molecular weight of 369.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide is sourced from PubChem (CID 71882151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).