5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole

C16H13Cl2FN2 — CID 43659788

IUPAC5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
SMILESFc1cccc(CCn2c(CCl)nc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H13Cl2FN2/c17-10-16-20-14-9-12(18)4-5-15(14)21(16)7-6-11-2-1-3-13(19)8-11/h1-5,8-9H,6-7,10H2
InChIKeyWKQDPHUISQFPMN-UHFFFAOYSA-N
MW323.20 g/mol
LogP4.81
Rot. Bonds4

About 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole

5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole (PubChem CID 43659788) has the molecular formula C16H13Cl2FN2 and a molecular weight of 323.20 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
PubChem CID43659788
Molecular FormulaC16H13Cl2FN2
Molecular Weight323.20 g/mol
Exact Mass322.04
IUPAC Name5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
SMILESFc1cccc(CCn2c(CCl)nc3cc(Cl)ccc32)c1
InChIInChI=1S/C16H13Cl2FN2/c17-10-16-20-14-9-12(18)4-5-15(14)21(16)7-6-11-2-1-3-13(19)8-11/h1-5,8-9H,6-7,10H2
InChIKeyWKQDPHUISQFPMN-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 54.81
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-(chloromethyl)-1-[2-(4-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 63545395
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
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5-chloro-2-(chloromethyl)-1-(3-fluorophenyl)benzimidazole
CID 43659691
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653
5-chloro-2-(2-chloroethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
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2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
2-(chloromethyl)-1-[(3-chlorophenyl)methyl]-6-fluorobenzimidazole
CID 62533960
2-(chloromethyl)-6,7-difluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 62532382
5-[2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407112
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole (CID 43659788) is 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole is Fc1cccc(CCn2c(CCl)nc3cc(Cl)ccc32)c1.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole?
The InChIKey is WKQDPHUISQFPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2/c17-10-16-20-14-9-12(18)4-5-15(14)21(16)7-6-11-2-1-3-13(19)8-11/h1-5,8-9H,6-7,10H2.
What are the key properties of 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole?
5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole has a molecular weight of 323.20 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole is sourced from PubChem (CID 43659788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).