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

C16H12F2N4O3 — CID 162594450

IUPAC4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N
InChIInChI=1S/C16H12F2N4O3/c1-7-4-8(2-3-9(7)19)14(23)22-15-20-10-5-12-13(6-11(10)21-15)25-16(17,18)24-12/h2-6H,19H2,1H3,(H2,20,21,22,23)
InChIKeyLNUPFKMZWXBQKN-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.03
Rot. Bonds2

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

4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide (PubChem CID 162594450) has the molecular formula C16H12F2N4O3 and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide
PubChem CID162594450
Molecular FormulaC16H12F2N4O3
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N
InChIInChI=1S/C16H12F2N4O3/c1-7-4-8(2-3-9(7)19)14(23)22-15-20-10-5-12-13(6-11(10)21-15)25-16(17,18)24-12/h2-6H,19H2,1H3,(H2,20,21,22,23)
InChIKeyLNUPFKMZWXBQKN-UHFFFAOYSA-N
XLogP3.03
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide?
The IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide (CID 162594450) is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide?
The canonical SMILES for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide is Cc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1N.
What is the InChIKey of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide?
The InChIKey is LNUPFKMZWXBQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3/c1-7-4-8(2-3-9(7)19)14(23)22-15-20-10-5-12-13(6-11(10)21-15)25-16(17,18)24-12/h2-6H,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide?
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide has a molecular weight of 346.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide is sourced from PubChem (CID 162594450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).