4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide

C18H17F2NO3 — CID 70990204

IUPAC4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C18H17F2NO3/c1-17(2,3)12-6-4-11(5-7-12)16(22)21-13-8-9-14-15(10-13)24-18(19,20)23-14/h4-10H,1-3H3,(H,21,22)
InChIKeyVNFLJUCBQBEKOX-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.56
Rot. Bonds2

About 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide

4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide (PubChem CID 70990204) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
PubChem CID70990204
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C18H17F2NO3/c1-17(2,3)12-6-4-11(5-7-12)16(22)21-13-8-9-14-15(10-13)24-18(19,20)23-14/h4-10H,1-3H3,(H,21,22)
InChIKeyVNFLJUCBQBEKOX-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide (CID 70990204) is 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
The InChIKey is VNFLJUCBQBEKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-17(2,3)12-6-4-11(5-7-12)16(22)21-13-8-9-14-15(10-13)24-18(19,20)23-14/h4-10H,1-3H3,(H,21,22).
What are the key properties of 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide?
4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide has a molecular weight of 333.33 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzamide is sourced from PubChem (CID 70990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).