5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole

C17H16F2N2O2 — CID 112812727

IUPAC5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
SMILESCOc1ccc(OCCCn2cnc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C17H16F2N2O2/c1-22-12-3-5-13(6-4-12)23-8-2-7-21-11-20-16-9-14(18)15(19)10-17(16)21/h3-6,9-11H,2,7-8H2,1H3
InChIKeyLDLWGKMEQDQAIN-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.79
Rot. Bonds6

About 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole

5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole (PubChem CID 112812727) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
PubChem CID112812727
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC Name5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
SMILESCOc1ccc(OCCCn2cnc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C17H16F2N2O2/c1-22-12-3-5-13(6-4-12)23-8-2-7-21-11-20-16-9-14(18)15(19)10-17(16)21/h3-6,9-11H,2,7-8H2,1H3
InChIKeyLDLWGKMEQDQAIN-UHFFFAOYSA-N
XLogP3.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
The IUPAC name of 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole (CID 112812727) is 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole.
What is the SMILES notation for 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
The canonical SMILES for 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole is COc1ccc(OCCCn2cnc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
The InChIKey is LDLWGKMEQDQAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c1-22-12-3-5-13(6-4-12)23-8-2-7-21-11-20-16-9-14(18)15(19)10-17(16)21/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole?
5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole has a molecular weight of 318.32 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-[3-(4-methoxyphenoxy)propyl]benzimidazole is sourced from PubChem (CID 112812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).