2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole

C14H13ClFN3O — CID 106375762

IUPAC2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(Cn2c(C(C)Cl)nc3ccc(F)cc32)o1
InChIInChI=1S/C14H13ClFN3O/c1-8-6-17-13(20-8)7-19-12-5-10(16)3-4-11(12)18-14(19)9(2)15/h3-6,9H,7H2,1-2H3
InChIKeyQSYIQPGOCDNCLK-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.82
Rot. Bonds3

About 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole

2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 106375762) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID106375762
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(Cn2c(C(C)Cl)nc3ccc(F)cc32)o1
InChIInChI=1S/C14H13ClFN3O/c1-8-6-17-13(20-8)7-19-12-5-10(16)3-4-11(12)18-14(19)9(2)15/h3-6,9H,7H2,1-2H3
InChIKeyQSYIQPGOCDNCLK-UHFFFAOYSA-N
XLogP3.82
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.82
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

2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
2-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375699
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 114180807
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406804
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 62378264
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375479
2-(1-chloroethyl)-6-fluoro-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 62377209
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375416

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole (CID 106375762) is 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1cnc(Cn2c(C(C)Cl)nc3ccc(F)cc32)o1.
What is the InChIKey of 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is QSYIQPGOCDNCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c1-8-6-17-13(20-8)7-19-12-5-10(16)3-4-11(12)18-14(19)9(2)15/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 293.73 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 106375762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).