1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole

C13H16ClFN2O — CID 63598249

IUPAC1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
SMILESCCC(C)n1c(CCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C13H16ClFN2O/c1-4-8(2)17-11-6-12(18-3)9(15)5-10(11)16-13(17)7-14/h5-6,8H,4,7H2,1-3H3
InChIKeyYAJFWHYTFUQMAC-UHFFFAOYSA-N
MW270.74 g/mol
LogP3.89
Rot. Bonds4

About 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole

1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole (PubChem CID 63598249) has the molecular formula C13H16ClFN2O and a molecular weight of 270.74 g/mol. Its IUPAC name is 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole.

Molecular Properties

Compound Name1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
PubChem CID63598249
Molecular FormulaC13H16ClFN2O
Molecular Weight270.74 g/mol
Exact Mass270.09
IUPAC Name1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
SMILESCCC(C)n1c(CCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C13H16ClFN2O/c1-4-8(2)17-11-6-12(18-3)9(15)5-10(11)16-13(17)7-14/h5-6,8H,4,7H2,1-3H3
InChIKeyYAJFWHYTFUQMAC-UHFFFAOYSA-N
XLogP3.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(1-cyclopropylethyl)-5-fluoro-6-methoxybenzimidazole
CID 63597568
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
2-(chloromethyl)-5-fluoro-1-(1-methoxypropan-2-yl)-6-methylbenzimidazole
CID 103593202
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
CID 83003880
2-(chloromethyl)-5-fluoro-1-(4-iodophenyl)-6-methoxybenzimidazole
CID 63597393
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
CID 103593536
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole?
The IUPAC name of 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole (CID 63598249) is 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole.
What is the SMILES notation for 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole?
The canonical SMILES for 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole is CCC(C)n1c(CCl)nc2cc(F)c(OC)cc21.
What is the InChIKey of 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole?
The InChIKey is YAJFWHYTFUQMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-4-8(2)17-11-6-12(18-3)9(15)5-10(11)16-13(17)7-14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole?
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole has a molecular weight of 270.74 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole is sourced from PubChem (CID 63598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).