2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole

C16H21ClFN3 — CID 114505156

IUPAC2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CCN(C)CC1C
InChIInChI=1S/C16H21ClFN3/c1-10-9-20(3)7-6-14(10)21-15-8-12(18)4-5-13(15)19-16(21)11(2)17/h4-5,8,10-11,14H,6-7,9H2,1-3H3
InChIKeyNXIYRPGCPPEPOH-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.99
Rot. Bonds2

About 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole

2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole (PubChem CID 114505156) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole
PubChem CID114505156
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CCN(C)CC1C
InChIInChI=1S/C16H21ClFN3/c1-10-9-20(3)7-6-14(10)21-15-8-12(18)4-5-13(15)19-16(21)11(2)17/h4-5,8,10-11,14H,6-7,9H2,1-3H3
InChIKeyNXIYRPGCPPEPOH-UHFFFAOYSA-N
XLogP3.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole
CID 114505103
2-(1-chloroethyl)-6-fluoro-1-(2-methylcyclopropyl)benzimidazole
CID 55071382
2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 62377544
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one
CID 106187893
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 116739074
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2-methylcyclopropyl)benzimidazole
CID 66110630
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 116738845
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole (CID 114505156) is 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole is CC(Cl)c1nc2ccc(F)cc2n1C1CCN(C)CC1C.
What is the InChIKey of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole?
The InChIKey is NXIYRPGCPPEPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-10-9-20(3)7-6-14(10)21-15-8-12(18)4-5-13(15)19-16(21)11(2)17/h4-5,8,10-11,14H,6-7,9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole?
2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole has a molecular weight of 309.82 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole is sourced from PubChem (CID 114505156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).