2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole

C14H17ClFIN2 — CID 66094669

IUPAC2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
SMILESCCC(C(C)C)n1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C14H17ClFIN2/c1-4-12(8(2)3)19-13-5-9(16)10(17)6-11(13)18-14(19)7-15/h5-6,8,12H,4,7H2,1-3H3
InChIKeyADDIFFXDGRCUNW-UHFFFAOYSA-N
MW394.66 g/mol
LogP5.13
Rot. Bonds4

About 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole

2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole (PubChem CID 66094669) has the molecular formula C14H17ClFIN2 and a molecular weight of 394.66 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
PubChem CID66094669
Molecular FormulaC14H17ClFIN2
Molecular Weight394.66 g/mol
Exact Mass394.01
IUPAC Name2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
SMILESCCC(C(C)C)n1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C14H17ClFIN2/c1-4-12(8(2)3)19-13-5-9(16)10(17)6-11(13)18-14(19)7-15/h5-6,8,12H,4,7H2,1-3H3
InChIKeyADDIFFXDGRCUNW-UHFFFAOYSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.66
LogP ≤ 55.13
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

2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole
CID 106020170
2-(chloromethyl)-1-(2-methylpentan-3-yl)benzimidazole
CID 55031992
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-(chloromethyl)-6-fluoro-1-(4-fluorophenyl)-5-iodobenzimidazole
CID 66093423
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
CID 66093641
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
2-(chloromethyl)-1-(2,5-difluorophenyl)-6-fluoro-5-iodobenzimidazole
CID 66094043

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole (CID 66094669) is 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole is CCC(C(C)C)n1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole?
The InChIKey is ADDIFFXDGRCUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFIN2/c1-4-12(8(2)3)19-13-5-9(16)10(17)6-11(13)18-14(19)7-15/h5-6,8,12H,4,7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole?
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole has a molecular weight of 394.66 g/mol, XLogP of 5.13, 4 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-(2-methylpentan-3-yl)benzimidazole is sourced from PubChem (CID 66094669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).