2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole

C15H20ClFN2O — CID 63597385

IUPAC2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
SMILESCCCCCn1c(C(C)Cl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C15H20ClFN2O/c1-4-5-6-7-19-13-9-14(20-3)11(17)8-12(13)18-15(19)10(2)16/h8-10H,4-7H2,1-3H3
InChIKeyRPANSAXSHHCUSH-UHFFFAOYSA-N
MW298.79 g/mol
LogP4.67
Rot. Bonds6

About 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole

2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole (PubChem CID 63597385) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
PubChem CID63597385
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
SMILESCCCCCn1c(C(C)Cl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C15H20ClFN2O/c1-4-5-6-7-19-13-9-14(20-3)11(17)8-12(13)18-15(19)10(2)16/h8-10H,4-7H2,1-3H3
InChIKeyRPANSAXSHHCUSH-UHFFFAOYSA-N
XLogP4.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole (CID 63597385) is 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole is CCCCCn1c(C(C)Cl)nc2cc(F)c(OC)cc21.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
The InChIKey is RPANSAXSHHCUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-4-5-6-7-19-13-9-14(20-3)11(17)8-12(13)18-15(19)10(2)16/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole has a molecular weight of 298.79 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole is sourced from PubChem (CID 63597385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).