2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole

C11H8ClF4IN2 — CID 66094885

IUPAC2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
SMILESFc1cc2c(cc1I)nc(CCl)n2CCC(F)(F)F
InChIInChI=1S/C11H8ClF4IN2/c12-5-10-18-8-4-7(17)6(13)3-9(8)19(10)2-1-11(14,15)16/h3-4H,1-2,5H2
InChIKeyYJAUADLOWYUXOJ-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.47
Rot. Bonds3

About 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole

2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole (PubChem CID 66094885) has the molecular formula C11H8ClF4IN2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
PubChem CID66094885
Molecular FormulaC11H8ClF4IN2
Molecular Weight406.55 g/mol
Exact Mass405.94
IUPAC Name2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
SMILESFc1cc2c(cc1I)nc(CCl)n2CCC(F)(F)F
InChIInChI=1S/C11H8ClF4IN2/c12-5-10-18-8-4-7(17)6(13)3-9(8)19(10)2-1-11(14,15)16/h3-4H,1-2,5H2
InChIKeyYJAUADLOWYUXOJ-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazol-2-amine
CID 66100609
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-(chloromethyl)-5-fluoro-6-methyl-1-(4,4,4-trifluorobutyl)benzimidazole
CID 103593897
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 115991015
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-(oxan-4-ylmethyl)benzimidazole
CID 66093863

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole (CID 66094885) is 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole is Fc1cc2c(cc1I)nc(CCl)n2CCC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole?
The InChIKey is YJAUADLOWYUXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4IN2/c12-5-10-18-8-4-7(17)6(13)3-9(8)19(10)2-1-11(14,15)16/h3-4H,1-2,5H2.
What are the key properties of 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole?
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole has a molecular weight of 406.55 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole is sourced from PubChem (CID 66094885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).