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

C14H12Cl2FN3O — CID 66112587

IUPAC5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2c(C(C)Cl)nc3cc(Cl)c(F)cc32)on1
InChIInChI=1S/C14H12Cl2FN3O/c1-7-3-9(21-19-7)6-20-13-5-11(17)10(16)4-12(13)18-14(20)8(2)15/h3-5,8H,6H2,1-2H3
InChIKeyPBWXJYUBRAIIMJ-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.47
Rot. Bonds3

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

5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 66112587) has the molecular formula C14H12Cl2FN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID66112587
Molecular FormulaC14H12Cl2FN3O
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Name5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2c(C(C)Cl)nc3cc(Cl)c(F)cc32)on1
InChIInChI=1S/C14H12Cl2FN3O/c1-7-3-9(21-19-7)6-20-13-5-11(17)10(16)4-12(13)18-14(20)8(2)15/h3-5,8H,6H2,1-2H3
InChIKeyPBWXJYUBRAIIMJ-UHFFFAOYSA-N
XLogP4.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.47
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-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 115471371
5-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 65346238
1-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazole
CID 66112200
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentyl)benzimidazole
CID 66109650
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylcyclopropyl)methyl]benzimidazole
CID 114101190
5-[[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 79294739
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
5-[[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420492
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82941965
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 66111400

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole (CID 66112587) is 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(Cn2c(C(C)Cl)nc3cc(Cl)c(F)cc32)on1.
What is the InChIKey of 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is PBWXJYUBRAIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN3O/c1-7-3-9(21-19-7)6-20-13-5-11(17)10(16)4-12(13)18-14(20)8(2)15/h3-5,8H,6H2,1-2H3.
What are the key properties of 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 328.17 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 66112587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).