3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline

C15H13BrFN3 — CID 60837523

IUPAC3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline
SMILESCCn1c(-c2cc(N)ccc2F)nc2cc(Br)ccc21
InChIInChI=1S/C15H13BrFN3/c1-2-20-14-6-3-9(16)7-13(14)19-15(20)11-8-10(18)4-5-12(11)17/h3-8H,2,18H2,1H3
InChIKeyAFXJSTOSMXQPKO-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.21
Rot. Bonds2

About 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline

3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline (PubChem CID 60837523) has the molecular formula C15H13BrFN3 and a molecular weight of 334.19 g/mol. Its IUPAC name is 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline
PubChem CID60837523
Molecular FormulaC15H13BrFN3
Molecular Weight334.19 g/mol
Exact Mass333.03
IUPAC Name3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline
SMILESCCn1c(-c2cc(N)ccc2F)nc2cc(Br)ccc21
InChIInChI=1S/C15H13BrFN3/c1-2-20-14-6-3-9(16)7-13(14)19-15(20)11-8-10(18)4-5-12(11)17/h3-8H,2,18H2,1H3
InChIKeyAFXJSTOSMXQPKO-UHFFFAOYSA-N
XLogP4.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.21
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-(5-bromo-1-ethylbenzimidazol-2-yl)-6-chloroaniline
CID 107049833
4-chloro-3-(5-chloro-1-ethylbenzimidazol-2-yl)aniline
CID 60861711
2-(5-bromo-1-ethylbenzimidazol-2-yl)-4-iodoaniline
CID 63494366
2-(5-bromo-1-ethylbenzimidazol-2-yl)benzene-1,4-diol
CID 136903750
3-(5-bromo-1-ethylbenzimidazol-2-yl)-5-ethylthiophen-2-amine
CID 63614505
3-chloro-4-(5-chloro-1-ethylbenzimidazol-2-yl)aniline
CID 61399151
5-(5-bromo-1-ethylbenzimidazol-2-yl)thiophen-2-amine
CID 60785058
2-(5-bromo-1-ethylbenzimidazol-2-yl)thiophen-3-amine
CID 60783962
5-(5-bromo-1-propylbenzimidazol-2-yl)-2-fluoroaniline
CID 60835546
2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine
CID 83813225
4-(5-bromo-1-ethylbenzimidazol-2-yl)-3-methyl-1,2-thiazol-5-amine
CID 79401861
2-(1-ethyl-5-fluorobenzimidazol-2-yl)-5-fluoroaniline
CID 60784226

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline (CID 60837523) is 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline is CCn1c(-c2cc(N)ccc2F)nc2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline?
The InChIKey is AFXJSTOSMXQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3/c1-2-20-14-6-3-9(16)7-13(14)19-15(20)11-8-10(18)4-5-12(11)17/h3-8H,2,18H2,1H3.
What are the key properties of 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline?
3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline has a molecular weight of 334.19 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-ethylbenzimidazol-2-yl)-4-fluoroaniline is sourced from PubChem (CID 60837523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).