2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole

C13H13ClF4N2 — CID 103593897

IUPAC2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CCCC(F)(F)F
InChIInChI=1S/C13H13ClF4N2/c1-8-5-11-10(6-9(8)15)19-12(7-14)20(11)4-2-3-13(16,17)18/h5-6H,2-4,7H2,1H3
InChIKeyPXNRQASQSYAPIB-UHFFFAOYSA-N
MW308.71 g/mol
LogP4.57
Rot. Bonds4

About 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole

2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole (PubChem CID 103593897) has the molecular formula C13H13ClF4N2 and a molecular weight of 308.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
PubChem CID103593897
Molecular FormulaC13H13ClF4N2
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Name2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
SMILESCc1cc2c(cc1F)nc(CCl)n2CCCC(F)(F)F
InChIInChI=1S/C13H13ClF4N2/c1-8-5-11-10(6-9(8)15)19-12(7-14)20(11)4-2-3-13(16,17)18/h5-6H,2-4,7H2,1H3
InChIKeyPXNRQASQSYAPIB-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
5-fluoro-6-methyl-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 103593064
2-(chloromethyl)-5-fluoro-6-methyl-1-(2-methylsulfinylethyl)benzimidazole
CID 103593989
1-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 103593564
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
2-[2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 103593695
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 103593623
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
5-[[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 103593596
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole (CID 103593897) is 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole is Cc1cc2c(cc1F)nc(CCl)n2CCCC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole?
The InChIKey is PXNRQASQSYAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4N2/c1-8-5-11-10(6-9(8)15)19-12(7-14)20(11)4-2-3-13(16,17)18/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole?
2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole has a molecular weight of 308.71 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole is sourced from PubChem (CID 103593897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).