tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate

C17H17ClF6N2O2 — CID 146349412

IUPACtert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CCl)nc2c(CC(C(F)(F)F)C(F)(F)F)cccc21
InChIInChI=1S/C17H17ClF6N2O2/c1-15(2,3)28-14(27)26-10-6-4-5-9(13(10)25-12(26)8-18)7-11(16(19,20)21)17(22,23)24/h4-6,11H,7-8H2,1-3H3
InChIKeyYEUKGSLTRZYOIX-UHFFFAOYSA-N
MW430.78 g/mol
LogP5.84
Rot. Bonds3

About tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate

tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate (PubChem CID 146349412) has the molecular formula C17H17ClF6N2O2 and a molecular weight of 430.78 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate
PubChem CID146349412
Molecular FormulaC17H17ClF6N2O2
Molecular Weight430.78 g/mol
Exact Mass430.09
IUPAC Nametert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CCl)nc2c(CC(C(F)(F)F)C(F)(F)F)cccc21
InChIInChI=1S/C17H17ClF6N2O2/c1-15(2,3)28-14(27)26-10-6-4-5-9(13(10)25-12(26)8-18)7-11(16(19,20)21)17(22,23)24/h4-6,11H,7-8H2,1-3H3
InChIKeyYEUKGSLTRZYOIX-UHFFFAOYSA-N
XLogP5.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate (CID 146349412) is tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(CCl)nc2c(CC(C(F)(F)F)C(F)(F)F)cccc21.
What is the InChIKey of tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate?
The InChIKey is YEUKGSLTRZYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF6N2O2/c1-15(2,3)28-14(27)26-10-6-4-5-9(13(10)25-12(26)8-18)7-11(16(19,20)21)17(22,23)24/h4-6,11H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate?
tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate has a molecular weight of 430.78 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 146349412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).