2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole

C14H15ClF3IN2 — CID 115521094

IUPAC2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CCCCC(F)(F)F
InChIInChI=1S/C14H15ClF3IN2/c1-9(15)13-20-11-8-10(19)4-5-12(11)21(13)7-3-2-6-14(16,17)18/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyYNKKVSUZVBLXER-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.67
Rot. Bonds5

About 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole (PubChem CID 115521094) has the molecular formula C14H15ClF3IN2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
PubChem CID115521094
Molecular FormulaC14H15ClF3IN2
Molecular Weight430.64 g/mol
Exact Mass429.99
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1CCCCC(F)(F)F
InChIInChI=1S/C14H15ClF3IN2/c1-9(15)13-20-11-8-10(19)4-5-12(11)21(13)7-3-2-6-14(16,17)18/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyYNKKVSUZVBLXER-UHFFFAOYSA-N
XLogP5.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
CID 115521108
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240496
2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 66080074
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66081673
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole (CID 115521094) is 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1CCCCC(F)(F)F.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole?
The InChIKey is YNKKVSUZVBLXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3IN2/c1-9(15)13-20-11-8-10(19)4-5-12(11)21(13)7-3-2-6-14(16,17)18/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole has a molecular weight of 430.64 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole is sourced from PubChem (CID 115521094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).