2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole

C16H20ClFN2 — CID 63545031

IUPAC2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CCCCCC1
InChIInChI=1S/C16H20ClFN2/c1-11(17)16-19-14-9-8-12(18)10-15(14)20(16)13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3
InChIKeyRJXNJZNKARTOSY-UHFFFAOYSA-N
MW294.80 g/mol
LogP5.37
Rot. Bonds2

About 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole

2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole (PubChem CID 63545031) has the molecular formula C16H20ClFN2 and a molecular weight of 294.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
PubChem CID63545031
Molecular FormulaC16H20ClFN2
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC Name2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CCCCCC1
InChIInChI=1S/C16H20ClFN2/c1-11(17)16-19-14-9-8-12(18)10-15(14)20(16)13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3
InChIKeyRJXNJZNKARTOSY-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.80
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole (CID 63545031) is 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole is CC(Cl)c1nc2ccc(F)cc2n1C1CCCCCC1.
What is the InChIKey of 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole?
The InChIKey is RJXNJZNKARTOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2/c1-11(17)16-19-14-9-8-12(18)10-15(14)20(16)13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole?
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole has a molecular weight of 294.80 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole is sourced from PubChem (CID 63545031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).