2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole

C15H20ClFN2 — CID 113457934

IUPAC2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
SMILESCC(n1c(CCCl)nc2ccc(F)cc21)C(C)(C)C
InChIInChI=1S/C15H20ClFN2/c1-10(15(2,3)4)19-13-9-11(17)5-6-12(13)18-14(19)7-8-16/h5-6,9-10H,7-8H2,1-4H3
InChIKeyCTCANTMTSCBSQS-UHFFFAOYSA-N
MW282.79 g/mol
LogP4.56
Rot. Bonds3

About 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole

2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole (PubChem CID 113457934) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
PubChem CID113457934
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
SMILESCC(n1c(CCCl)nc2ccc(F)cc21)C(C)(C)C
InChIInChI=1S/C15H20ClFN2/c1-10(15(2,3)4)19-13-9-11(17)5-6-12(13)18-14(19)7-8-16/h5-6,9-10H,7-8H2,1-4H3
InChIKeyCTCANTMTSCBSQS-UHFFFAOYSA-N
XLogP4.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.56
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)-1-(3,3-dimethylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103593961
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
CID 63547183
2-(2-chloroethyl)-1-(dicyclopropylmethyl)-6-fluorobenzimidazole
CID 62376179
2-(2-chloroethyl)-6-fluoro-1-[1-(furan-2-yl)ethyl]benzimidazole
CID 62376171
1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazol-2-amine
CID 104828994
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
2-(2-chloroethyl)-6-fluoro-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 63292395
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
2-(2-chloroethyl)-3-(3,3-dimethylbutan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 104829146
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
5-chloro-2-(chloromethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104829067

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole (CID 113457934) is 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole is CC(n1c(CCCl)nc2ccc(F)cc21)C(C)(C)C.
What is the InChIKey of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole?
The InChIKey is CTCANTMTSCBSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c1-10(15(2,3)4)19-13-9-11(17)5-6-12(13)18-14(19)7-8-16/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole?
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole has a molecular weight of 282.79 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole is sourced from PubChem (CID 113457934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).