5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole

C14H17BrClFN2 — CID 66086519

IUPAC5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
SMILESCCCC(C)n1c(C(C)Cl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H17BrClFN2/c1-4-5-8(2)19-13-7-11(17)10(15)6-12(13)18-14(19)9(3)16/h6-9H,4-5H2,1-3H3
InChIKeyGRVKXCSXLMQCEP-UHFFFAOYSA-N
MW347.66 g/mol
LogP5.60
Rot. Bonds4

About 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole

5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole (PubChem CID 66086519) has the molecular formula C14H17BrClFN2 and a molecular weight of 347.66 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
PubChem CID66086519
Molecular FormulaC14H17BrClFN2
Molecular Weight347.66 g/mol
Exact Mass346.02
IUPAC Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
SMILESCCCC(C)n1c(C(C)Cl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C14H17BrClFN2/c1-4-5-8(2)19-13-7-11(17)10(15)6-12(13)18-14(19)9(3)16/h6-9H,4-5H2,1-3H3
InChIKeyGRVKXCSXLMQCEP-UHFFFAOYSA-N
XLogP5.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.66
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(1-chloroethyl)-1-(1-ethoxypropan-2-yl)-6-fluorobenzimidazole
CID 66087122
6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole
CID 65345209
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propan-2-ylbenzimidazole
CID 116738566
5-bromo-2-(1-chloroethyl)-1-(1-cyclopropylethyl)-6-fluorobenzimidazole
CID 66088892
5-bromo-2-(1-chloroethyl)-1-(1-cyclopentylethyl)-6-fluorobenzimidazole
CID 66087724
2-(1-chloroethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593499
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 66110641
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400
5-bromo-6-fluoro-1-(5-methylhexan-2-yl)benzimidazol-2-amine
CID 66086898
2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103594064
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole (CID 66086519) is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole is CCCC(C)n1c(C(C)Cl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole?
The InChIKey is GRVKXCSXLMQCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClFN2/c1-4-5-8(2)19-13-7-11(17)10(15)6-12(13)18-14(19)9(3)16/h6-9H,4-5H2,1-3H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole?
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole has a molecular weight of 347.66 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole is sourced from PubChem (CID 66086519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).