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

C16H9F5N4O3 — CID 118137003

IUPAC4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide
SMILESNc1ccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1C(F)(F)F
InChIInChI=1S/C16H9F5N4O3/c17-15(18,19)7-3-6(1-2-8(7)22)13(26)25-14-23-9-4-11-12(5-10(9)24-14)28-16(20,21)27-11/h1-5H,22H2,(H2,23,24,25,26)
InChIKeyBBAYASSQPHAGRE-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.74
Rot. Bonds2

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

4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide (PubChem CID 118137003) has the molecular formula C16H9F5N4O3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide
PubChem CID118137003
Molecular FormulaC16H9F5N4O3
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC Name4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide
SMILESNc1ccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1C(F)(F)F
InChIInChI=1S/C16H9F5N4O3/c17-15(18,19)7-3-6(1-2-8(7)22)13(26)25-14-23-9-4-11-12(5-10(9)24-14)28-16(20,21)27-11/h1-5H,22H2,(H2,23,24,25,26)
InChIKeyBBAYASSQPHAGRE-UHFFFAOYSA-N
XLogP3.74
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.74
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-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide (CID 118137003) is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide is Nc1ccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1C(F)(F)F.
What is the InChIKey of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is BBAYASSQPHAGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N4O3/c17-15(18,19)7-3-6(1-2-8(7)22)13(26)25-14-23-9-4-11-12(5-10(9)24-14)28-16(20,21)27-11/h1-5H,22H2,(H2,23,24,25,26).
What are the key properties of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide?
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 400.26 g/mol, XLogP of 3.74, 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 118137003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).