2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole

C16H22ClFN2O — CID 62376014

IUPAC2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
SMILESCC(C)CCOCCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C16H22ClFN2O/c1-12(2)6-9-21-10-8-20-15-11-13(18)3-4-14(15)19-16(20)5-7-17/h3-4,11-12H,5-10H2,1-2H3
InChIKeyJMTPDJBNRULAEV-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.02
Rot. Bonds8

About 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole

2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole (PubChem CID 62376014) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
PubChem CID62376014
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
SMILESCC(C)CCOCCn1c(CCCl)nc2ccc(F)cc21
InChIInChI=1S/C16H22ClFN2O/c1-12(2)6-9-21-10-8-20-15-11-13(18)3-4-14(15)19-16(20)5-7-17/h3-4,11-12H,5-10H2,1-2H3
InChIKeyJMTPDJBNRULAEV-UHFFFAOYSA-N
XLogP4.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62845041
4-chloro-2-(2-chloroethyl)-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 104837980
2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
CID 63547183
5-[2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420320
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
CID 113457934
2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]imidazo[4,5-c]pyridine
CID 79292464
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole (CID 62376014) is 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole is CC(C)CCOCCn1c(CCCl)nc2ccc(F)cc21.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The InChIKey is JMTPDJBNRULAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-12(2)6-9-21-10-8-20-15-11-13(18)3-4-14(15)19-16(20)5-7-17/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole has a molecular weight of 312.82 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole is sourced from PubChem (CID 62376014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).