3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline

C13H8F3N3 — CID 60835368

IUPAC3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C13H8F3N3/c14-8-2-1-6(17)3-7(8)13-18-11-4-9(15)10(16)5-12(11)19-13/h1-5H,17H2,(H,18,19)
InChIKeyBFCJXIIYHMMAFW-UHFFFAOYSA-N
MW263.22 g/mol
LogP3.23
Rot. Bonds1

About 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline

3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline (PubChem CID 60835368) has the molecular formula C13H8F3N3 and a molecular weight of 263.22 g/mol. Its IUPAC name is 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline
PubChem CID60835368
Molecular FormulaC13H8F3N3
Molecular Weight263.22 g/mol
Exact Mass263.07
IUPAC Name3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2nc3cc(F)c(F)cc3[nH]2)c1
InChIInChI=1S/C13H8F3N3/c14-8-2-1-6(17)3-7(8)13-18-11-4-9(15)10(16)5-12(11)19-13/h1-5H,17H2,(H,18,19)
InChIKeyBFCJXIIYHMMAFW-UHFFFAOYSA-N
XLogP3.23
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
CID 107793624
2-chloro-6-(5,6-difluoro-1H-benzimidazol-2-yl)aniline
CID 107049774
2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
CID 43470869
2-(5-chloro-2-methylphenyl)-5,6-difluoro-1H-benzimidazole
CID 82883776
4-fluoro-3-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)aniline
CID 81136710
2-(4-chloro-2,5-difluorophenyl)-5,6-difluoro-1H-benzimidazole
CID 82772918
5-bromo-2-(5-chloro-2-fluorophenyl)-6-fluoro-1H-benzimidazole
CID 79631329
2-(2,3-difluorophenyl)-3H-benzimidazol-5-amine
CID 55100100
2-(2,5-dibromophenyl)-5,6-difluoro-1H-benzimidazole
CID 114373862
3-(5,6-difluoro-1H-benzimidazol-2-yl)benzene-1,2-diol
CID 136928229
5,6-dichloro-2-(2-fluoro-5-methylphenyl)-1H-benzimidazole
CID 82003782
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 107793623

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline (CID 60835368) is 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2nc3cc(F)c(F)cc3[nH]2)c1.
What is the InChIKey of 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline?
The InChIKey is BFCJXIIYHMMAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3/c14-8-2-1-6(17)3-7(8)13-18-11-4-9(15)10(16)5-12(11)19-13/h1-5H,17H2,(H,18,19).
What are the key properties of 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline?
3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline has a molecular weight of 263.22 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline is sourced from PubChem (CID 60835368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).