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

C14H17Cl2FN2 — CID 106330381

IUPAC6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
SMILESCCC(C)(CC)n1c(CCl)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C14H17Cl2FN2/c1-4-14(3,5-2)19-12-6-9(16)10(17)7-11(12)18-13(19)8-15/h6-7H,4-5,8H2,1-3H3
InChIKeyZKKFRTPRTRFMMH-UHFFFAOYSA-N
MW303.21 g/mol
LogP5.10
Rot. Bonds4

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

6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole (PubChem CID 106330381) has the molecular formula C14H17Cl2FN2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
PubChem CID106330381
Molecular FormulaC14H17Cl2FN2
Molecular Weight303.21 g/mol
Exact Mass302.08
IUPAC Name6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
SMILESCCC(C)(CC)n1c(CCl)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C14H17Cl2FN2/c1-4-14(3,5-2)19-12-6-9(16)10(17)7-11(12)18-13(19)8-15/h6-7H,4-5,8H2,1-3H3
InChIKeyZKKFRTPRTRFMMH-UHFFFAOYSA-N
XLogP5.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.21
LogP ≤ 55.10
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-bromo-2-(chloromethyl)-6-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330234
5-chloro-2-(chloromethyl)-1-(3-methylpentan-3-yl)benzimidazole
CID 114174442
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-2-methylpropanamide
CID 66111023
2-(chloromethyl)-5-methyl-1-(3-methylpentan-3-yl)benzimidazole
CID 114174450
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
CID 66088103
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097692
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole (CID 106330381) is 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole is CCC(C)(CC)n1c(CCl)nc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole?
The InChIKey is ZKKFRTPRTRFMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2/c1-4-14(3,5-2)19-12-6-9(16)10(17)7-11(12)18-13(19)8-15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole?
6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole has a molecular weight of 303.21 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole is sourced from PubChem (CID 106330381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).