2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole

C13H13ClF4N2 — CID 106294982

IUPAC2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CC(F)(F)C(F)F
InChIInChI=1S/C13H13ClF4N2/c1-7-3-4-10-9(5-7)19-11(8(2)14)20(10)6-13(17,18)12(15)16/h3-5,8,12H,6H2,1-2H3
InChIKeyRGNKUEZCWZWWAA-UHFFFAOYSA-N
MW308.71 g/mol
LogP4.54
Rot. Bonds4

About 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole

2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole (PubChem CID 106294982) has the molecular formula C13H13ClF4N2 and a molecular weight of 308.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
PubChem CID106294982
Molecular FormulaC13H13ClF4N2
Molecular Weight308.71 g/mol
Exact Mass308.07
IUPAC Name2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CC(F)(F)C(F)F
InChIInChI=1S/C13H13ClF4N2/c1-7-3-4-10-9(5-7)19-11(8(2)14)20(10)6-13(17,18)12(15)16/h3-5,8,12H,6H2,1-2H3
InChIKeyRGNKUEZCWZWWAA-UHFFFAOYSA-N
XLogP4.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(1-chloroethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106294994
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-(1-chloroethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63958886
2-(1-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-methylbenzimidazole
CID 114101196
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(1-chloroethyl)-1-(2-cyclobutylethyl)-5-methylbenzimidazole
CID 113479126
2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
CID 63545213
2-(1-chloroethyl)-5-methyl-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896957
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
2-(1-chloroethyl)-5-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701247
N-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 43667671

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole (CID 106294982) is 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2CC(F)(F)C(F)F.
What is the InChIKey of 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole?
The InChIKey is RGNKUEZCWZWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4N2/c1-7-3-4-10-9(5-7)19-11(8(2)14)20(10)6-13(17,18)12(15)16/h3-5,8,12H,6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole?
2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole has a molecular weight of 308.71 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methyl-1-(2,2,3,3-tetrafluoropropyl)benzimidazole is sourced from PubChem (CID 106294982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).