5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole

C14H17Cl2FN2 — CID 66109647

IUPAC5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
SMILESCCCC(CC)n1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H17Cl2FN2/c1-3-5-9(4-2)19-13-7-11(17)10(16)6-12(13)18-14(19)8-15/h6-7,9H,3-5,8H2,1-2H3
InChIKeySRFRXYNFJPVEGV-UHFFFAOYSA-N
MW303.21 g/mol
LogP5.32
Rot. Bonds5

About 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole

5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole (PubChem CID 66109647) has the molecular formula C14H17Cl2FN2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
PubChem CID66109647
Molecular FormulaC14H17Cl2FN2
Molecular Weight303.21 g/mol
Exact Mass302.08
IUPAC Name5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
SMILESCCCC(CC)n1c(CCl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C14H17Cl2FN2/c1-3-5-9(4-2)19-13-7-11(17)10(16)6-12(13)18-14(19)8-15/h6-7,9H,3-5,8H2,1-2H3
InChIKeySRFRXYNFJPVEGV-UHFFFAOYSA-N
XLogP5.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.21
LogP ≤ 55.32
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

6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
CID 83003880
2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole
CID 106020170
5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 66112395
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386
2-(chloromethyl)-3-hexan-3-yl-6-methylimidazo[4,5-b]pyridine
CID 79306285
2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
CID 106020241
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-methylpentan-2-yl)benzimidazole
CID 66111793
5-chloro-2-(1-chloroethyl)-1-(3-ethylpentan-2-yl)-6-fluorobenzimidazole
CID 66109853

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole (CID 66109647) is 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole is CCCC(CC)n1c(CCl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole?
The InChIKey is SRFRXYNFJPVEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2/c1-3-5-9(4-2)19-13-7-11(17)10(16)6-12(13)18-14(19)8-15/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole?
5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole has a molecular weight of 303.21 g/mol, XLogP of 5.32, 5 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-hexan-3-ylbenzimidazole is sourced from PubChem (CID 66109647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).