2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole

C13H13ClF2N2 — CID 115508994

IUPAC2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(CC3CC3)c2c1
InChIInChI=1S/C13H13ClF2N2/c14-4-3-12-17-13-10(16)5-9(15)6-11(13)18(12)7-8-1-2-8/h5-6,8H,1-4,7H2
InChIKeyODCPLHJINDTHRB-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.51
Rot. Bonds4

About 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole

2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole (PubChem CID 115508994) has the molecular formula C13H13ClF2N2 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
PubChem CID115508994
Molecular FormulaC13H13ClF2N2
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
SMILESFc1cc(F)c2nc(CCCl)n(CC3CC3)c2c1
InChIInChI=1S/C13H13ClF2N2/c14-4-3-12-17-13-10(16)5-9(15)6-11(13)18(12)7-8-1-2-8/h5-6,8H,1-4,7H2
InChIKeyODCPLHJINDTHRB-UHFFFAOYSA-N
XLogP3.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.51
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

2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478
1-(cyclopentylmethyl)-4,6-difluorobenzimidazol-2-amine
CID 113325607
2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115509278
2-(2-chloroethyl)-4,6-difluoro-1-(pyridin-3-ylmethyl)benzimidazole
CID 115509074

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole (CID 115508994) is 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole is Fc1cc(F)c2nc(CCCl)n(CC3CC3)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole?
The InChIKey is ODCPLHJINDTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2/c14-4-3-12-17-13-10(16)5-9(15)6-11(13)18(12)7-8-1-2-8/h5-6,8H,1-4,7H2.
What are the key properties of 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole?
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole has a molecular weight of 270.71 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole is sourced from PubChem (CID 115508994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).