N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide

C16H11F2N3O3 — CID 72720482

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C16H11F2N3O3/c1-8-4-2-3-5-9(8)14(22)21-15-19-10-6-12-13(7-11(10)20-15)24-16(17,18)23-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyGBURLFNZQSBEPR-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.45
Rot. Bonds2

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide (PubChem CID 72720482) has the molecular formula C16H11F2N3O3 and a molecular weight of 331.28 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide
PubChem CID72720482
Molecular FormulaC16H11F2N3O3
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3
InChIInChI=1S/C16H11F2N3O3/c1-8-4-2-3-5-9(8)14(22)21-15-19-10-6-12-13(7-11(10)20-15)24-16(17,18)23-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyGBURLFNZQSBEPR-UHFFFAOYSA-N
XLogP3.45
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide (CID 72720482) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide?
The InChIKey is GBURLFNZQSBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3/c1-8-4-2-3-5-9(8)14(22)21-15-19-10-6-12-13(7-11(10)20-15)24-16(17,18)23-12/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide has a molecular weight of 331.28 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methylbenzamide is sourced from PubChem (CID 72720482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).