2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole

C14H13ClFIN4 — CID 115991015

IUPAC2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
SMILESCc1nn(C)cc1Cn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C14H13ClFIN4/c1-8-9(6-20(2)19-8)7-21-13-3-10(16)11(17)4-12(13)18-14(21)5-15/h3-4,6H,5,7H2,1-2H3
InChIKeyGRSFTEHCBRYWGT-UHFFFAOYSA-N
MW418.64 g/mol
LogP3.61
Rot. Bonds3

About 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole

2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole (PubChem CID 115991015) has the molecular formula C14H13ClFIN4 and a molecular weight of 418.64 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
PubChem CID115991015
Molecular FormulaC14H13ClFIN4
Molecular Weight418.64 g/mol
Exact Mass417.99
IUPAC Name2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
SMILESCc1nn(C)cc1Cn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C14H13ClFIN4/c1-8-9(6-20(2)19-8)7-21-13-3-10(16)11(17)4-12(13)18-14(21)5-15/h3-4,6H,5,7H2,1-2H3
InChIKeyGRSFTEHCBRYWGT-UHFFFAOYSA-N
XLogP3.61
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.64
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991036
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991031
2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 106303000
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
2-(chloromethyl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-5-iodobenzimidazole
CID 66093447
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863
2-(2-chloroethyl)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole (CID 115991015) is 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole is Cc1nn(C)cc1Cn1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole?
The InChIKey is GRSFTEHCBRYWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFIN4/c1-8-9(6-20(2)19-8)7-21-13-3-10(16)11(17)4-12(13)18-14(21)5-15/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole?
2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole has a molecular weight of 418.64 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole is sourced from PubChem (CID 115991015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).