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

C13H15Cl2FN2 — CID 66109616

IUPAC5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
SMILESCC(C)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15Cl2FN2/c1-8(2)3-4-18-12-6-10(16)9(15)5-11(12)17-13(18)7-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBTDGHYPQIXHOEL-UHFFFAOYSA-N
MW289.18 g/mol
LogP4.61
Rot. Bonds4

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

5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole (PubChem CID 66109616) has the molecular formula C13H15Cl2FN2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
PubChem CID66109616
Molecular FormulaC13H15Cl2FN2
Molecular Weight289.18 g/mol
Exact Mass288.06
IUPAC Name5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
SMILESCC(C)CCn1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15Cl2FN2/c1-8(2)3-4-18-12-6-10(16)9(15)5-11(12)17-13(18)7-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBTDGHYPQIXHOEL-UHFFFAOYSA-N
XLogP4.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole (CID 66109616) is 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole is CC(C)CCn1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole?
The InChIKey is BTDGHYPQIXHOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2/c1-8(2)3-4-18-12-6-10(16)9(15)5-11(12)17-13(18)7-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole?
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole has a molecular weight of 289.18 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole is sourced from PubChem (CID 66109616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).