5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole

C16H19Cl2FN2 — CID 66112399

IUPAC5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
SMILESCC1(Cn2c(CCCl)nc3cc(Cl)c(F)cc32)CCCC1
InChIInChI=1S/C16H19Cl2FN2/c1-16(5-2-3-6-16)10-21-14-9-12(19)11(18)8-13(14)20-15(21)4-7-17/h8-9H,2-7,10H2,1H3
InChIKeyAYLSQLIHJMMVKV-UHFFFAOYSA-N
MW329.25 g/mol
LogP5.19
Rot. Bonds4

About 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole

5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole (PubChem CID 66112399) has the molecular formula C16H19Cl2FN2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
PubChem CID66112399
Molecular FormulaC16H19Cl2FN2
Molecular Weight329.25 g/mol
Exact Mass328.09
IUPAC Name5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
SMILESCC1(Cn2c(CCCl)nc3cc(Cl)c(F)cc32)CCCC1
InChIInChI=1S/C16H19Cl2FN2/c1-16(5-2-3-6-16)10-21-14-9-12(19)11(18)8-13(14)20-15(21)4-7-17/h8-9H,2-7,10H2,1H3
InChIKeyAYLSQLIHJMMVKV-UHFFFAOYSA-N
XLogP5.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.25
LogP ≤ 55.19
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

2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66087529
5-chloro-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazol-2-amine
CID 114101070
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 66109854
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(1-methylcyclohexyl)benzimidazole
CID 66086743
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
CID 83115130
5-chloro-2-(2-chloroethyl)-1-(1-cyclopropylpropan-2-yl)-6-fluorobenzimidazole
CID 66111033
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
6-fluoro-5-iodo-1-[(1-methylcyclobutyl)methyl]benzimidazol-2-amine
CID 114108848
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole?
The IUPAC name of 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole (CID 66112399) is 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole is CC1(Cn2c(CCCl)nc3cc(Cl)c(F)cc32)CCCC1.
What is the InChIKey of 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole?
The InChIKey is AYLSQLIHJMMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2FN2/c1-16(5-2-3-6-16)10-21-14-9-12(19)11(18)8-13(14)20-15(21)4-7-17/h8-9H,2-7,10H2,1H3.
What are the key properties of 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole?
5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole has a molecular weight of 329.25 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole is sourced from PubChem (CID 66112399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).