5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline

C14H10BrF2N3 — CID 60836698

IUPAC5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline
SMILESCn1c(-c2cc(N)c(F)cc2F)nc2cc(Br)ccc21
InChIInChI=1S/C14H10BrF2N3/c1-20-13-3-2-7(15)4-12(13)19-14(20)8-5-11(18)10(17)6-9(8)16/h2-6H,18H2,1H3
InChIKeyJJIXJUBIODTOBN-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.86
Rot. Bonds1

About 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline

5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline (PubChem CID 60836698) has the molecular formula C14H10BrF2N3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline.

Molecular Properties

Compound Name5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline
PubChem CID60836698
Molecular FormulaC14H10BrF2N3
Molecular Weight338.16 g/mol
Exact Mass337.00
IUPAC Name5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline
SMILESCn1c(-c2cc(N)c(F)cc2F)nc2cc(Br)ccc21
InChIInChI=1S/C14H10BrF2N3/c1-20-13-3-2-7(15)4-12(13)19-14(20)8-5-11(18)10(17)6-9(8)16/h2-6H,18H2,1H3
InChIKeyJJIXJUBIODTOBN-UHFFFAOYSA-N
XLogP3.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.86
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

[2-(4-bromo-2-fluorophenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65037738
5-(5-bromo-1-methylbenzimidazol-2-yl)-4-methyl-1,3-thiazol-2-amine
CID 62792169
5-(5-bromo-1-propylbenzimidazol-2-yl)-2-fluoroaniline
CID 60835546
3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline
CID 60837523
2-(5-fluoro-1-methylbenzimidazol-2-yl)aniline
CID 60783742
2-(5-bromo-1-methylbenzimidazol-2-yl)-4-methylthiophen-3-amine
CID 114915452
3-(5-bromo-1-methylbenzimidazol-2-yl)-4,5-dimethylthiophen-2-amine
CID 60783314
2-(4-bromophenyl)-1-methylbenzimidazol-5-amine
CID 83969010
5-chloro-2-(5-chloro-1-methylbenzimidazol-2-yl)aniline
CID 60785031
2-(2,5-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 114373947
2-(2-bromo-5-fluoro-4-pyridinyl)-1-methylbenzimidazole
CID 86667087
5-bromo-1-methyl-2-methylsulfanylbenzimidazole
CID 83679153

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline?
The IUPAC name of 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline (CID 60836698) is 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline.
What is the SMILES notation for 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline?
The canonical SMILES for 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline is Cn1c(-c2cc(N)c(F)cc2F)nc2cc(Br)ccc21.
What is the InChIKey of 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline?
The InChIKey is JJIXJUBIODTOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2N3/c1-20-13-3-2-7(15)4-12(13)19-14(20)8-5-11(18)10(17)6-9(8)16/h2-6H,18H2,1H3.
What are the key properties of 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline?
5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline has a molecular weight of 338.16 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1-methylbenzimidazol-2-yl)-2,4-difluoroaniline is sourced from PubChem (CID 60836698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).