2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole

C16H21ClF2N2 — CID 107817185

IUPAC2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole
SMILESCCCCC(CC)Cn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C16H21ClF2N2/c1-3-5-6-11(4-2)10-21-14(9-17)20-13-8-7-12(18)15(19)16(13)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyMKCQCPJYYGNCCF-UHFFFAOYSA-N
MW314.81 g/mol
LogP5.27
Rot. Bonds7

About 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole

2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole (PubChem CID 107817185) has the molecular formula C16H21ClF2N2 and a molecular weight of 314.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole
PubChem CID107817185
Molecular FormulaC16H21ClF2N2
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole
SMILESCCCCC(CC)Cn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C16H21ClF2N2/c1-3-5-6-11(4-2)10-21-14(9-17)20-13-8-7-12(18)15(19)16(13)21/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyMKCQCPJYYGNCCF-UHFFFAOYSA-N
XLogP5.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.27
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 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole (CID 107817185) is 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole is CCCCC(CC)Cn1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole?
The InChIKey is MKCQCPJYYGNCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2/c1-3-5-6-11(4-2)10-21-14(9-17)20-13-8-7-12(18)15(19)16(13)21/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole?
2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole has a molecular weight of 314.81 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 107817185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).