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

C15H14FN3 — CID 107793624

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
SMILESCc1cc2nc(-c3ccc(N)cc3F)[nH]c2cc1C
InChIInChI=1S/C15H14FN3/c1-8-5-13-14(6-9(8)2)19-15(18-13)11-4-3-10(17)7-12(11)16/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyXQIURHXLCVUIMN-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.57
Rot. Bonds1

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

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline (PubChem CID 107793624) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
PubChem CID107793624
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
SMILESCc1cc2nc(-c3ccc(N)cc3F)[nH]c2cc1C
InChIInChI=1S/C15H14FN3/c1-8-5-13-14(6-9(8)2)19-15(18-13)11-4-3-10(17)7-12(11)16/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyXQIURHXLCVUIMN-UHFFFAOYSA-N
XLogP3.57
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.57
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)aniline
CID 14641349
2-(4-fluoro-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 112688356
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 107793623
3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline
CID 60835368
2-(5-bromo-2-fluorophenyl)-5,6-dimethyl-1H-benzimidazole
CID 55185573
2-chloro-6-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 107049902
2,4-dibromo-6-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 63495096
4-chloro-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)aniline
CID 95909583
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzene-1,3-diol
CID 136903792
2-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315
2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
CID 43470869

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline (CID 107793624) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline is Cc1cc2nc(-c3ccc(N)cc3F)[nH]c2cc1C.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline?
The InChIKey is XQIURHXLCVUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-8-5-13-14(6-9(8)2)19-15(18-13)11-4-3-10(17)7-12(11)16/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline has a molecular weight of 255.30 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline is sourced from PubChem (CID 107793624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).