5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole

C13H11ClFN3O — CID 114186588

IUPAC5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESFc1ccc2c(c1)nc(CCCl)n2Cc1ccno1
InChIInChI=1S/C13H11ClFN3O/c14-5-3-13-17-11-7-9(15)1-2-12(11)18(13)8-10-4-6-16-19-10/h1-2,4,6-7H,3,5,8H2
InChIKeyAQPGBLWKSYQRLV-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.99
Rot. Bonds4

About 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole

5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 114186588) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID114186588
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESFc1ccc2c(c1)nc(CCCl)n2Cc1ccno1
InChIInChI=1S/C13H11ClFN3O/c14-5-3-13-17-11-7-9(15)1-2-12(11)18(13)8-10-4-6-16-19-10/h1-2,4,6-7H,3,5,8H2
InChIKeyAQPGBLWKSYQRLV-UHFFFAOYSA-N
XLogP2.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420447
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
2-(2-chloroethyl)-5-fluoro-1-(2-pyridin-2-ylethyl)benzimidazole
CID 43666287
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666168
2-(2-chloroethyl)-6-fluoro-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896969
2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
CID 80685395

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole (CID 114186588) is 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole is Fc1ccc2c(c1)nc(CCCl)n2Cc1ccno1.
What is the InChIKey of 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is AQPGBLWKSYQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-5-3-13-17-11-7-9(15)1-2-12(11)18(13)8-10-4-6-16-19-10/h1-2,4,6-7H,3,5,8H2.
What are the key properties of 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole?
5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 279.70 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 114186588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).