4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline

C15H13BrFN3 — CID 116736349

IUPAC4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
SMILESCc1cc2ncn(-c3cc(Br)c(F)cc3N)c2cc1C
InChIInChI=1S/C15H13BrFN3/c1-8-3-13-15(4-9(8)2)20(7-19-13)14-5-10(16)11(17)6-12(14)18/h3-7H,18H2,1-2H3
InChIKeyASHWTNSZARMBRP-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.13
Rot. Bonds1

About 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline

4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline (PubChem CID 116736349) has the molecular formula C15H13BrFN3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
PubChem CID116736349
Molecular FormulaC15H13BrFN3
Molecular Weight334.19 g/mol
Exact Mass333.03
IUPAC Name4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
SMILESCc1cc2ncn(-c3cc(Br)c(F)cc3N)c2cc1C
InChIInChI=1S/C15H13BrFN3/c1-8-3-13-15(4-9(8)2)20(7-19-13)14-5-10(16)11(17)6-12(14)18/h3-7H,18H2,1-2H3
InChIKeyASHWTNSZARMBRP-UHFFFAOYSA-N
XLogP4.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-pyridinyl)-5,6-dimethylbenzimidazole
CID 104778657
3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline
CID 63735663
4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
CID 43657383
5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
CID 114890912
1-(5-fluoropyrimidin-2-yl)-5,6-dimethylbenzimidazole
CID 134862242
4-bromo-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoroaniline
CID 116736356
[4-(5,6-dimethylbenzimidazol-1-yl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80900657
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
CID 122202423
[5-chloro-2-(5,6-dimethylbenzimidazol-1-yl)phenyl]methanamine
CID 62492660
2-(5,6-dimethylbenzimidazol-1-yl)-5-fluorobenzonitrile
CID 63667851
5-(5,6-dimethylbenzimidazol-1-yl)-1,3-dimethylpyrazol-4-amine
CID 43554356
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid
CID 43364788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline (CID 116736349) is 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline is Cc1cc2ncn(-c3cc(Br)c(F)cc3N)c2cc1C.
What is the InChIKey of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline?
The InChIKey is ASHWTNSZARMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3/c1-8-3-13-15(4-9(8)2)20(7-19-13)14-5-10(16)11(17)6-12(14)18/h3-7H,18H2,1-2H3.
What are the key properties of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline?
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline has a molecular weight of 334.19 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline is sourced from PubChem (CID 116736349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).