1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one

C20H29F3N2O3 — CID 153346242

IUPAC1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)O.Cc1nc2ccc(OC(F)(F)F)cc2n1C(C)(C)C
InChIInChI=1S/C13H15F3N2O.C7H14O2/c1-8-17-10-6-5-9(19-13(14,15)16)7-11(10)18(8)12(2,3)4;1-4-6(8)5-7(2,3)9/h5-7H,1-4H3;9H,4-5H2,1-3H3
InChIKeyFSLBLBHYMSEYLW-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.12
Rot. Bonds4

About 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one

1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one (PubChem CID 153346242) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one
PubChem CID153346242
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)O.Cc1nc2ccc(OC(F)(F)F)cc2n1C(C)(C)C
InChIInChI=1S/C13H15F3N2O.C7H14O2/c1-8-17-10-6-5-9(19-13(14,15)16)7-11(10)18(8)12(2,3)4;1-4-6(8)5-7(2,3)9/h5-7H,1-4H3;9H,4-5H2,1-3H3
InChIKeyFSLBLBHYMSEYLW-UHFFFAOYSA-N
XLogP5.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-6-chloro-2-methylbenzimidazole
CID 20728140
3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide
CID 118941508
ethyl 2,2-difluoro-2-[6-(trifluoromethoxy)quinoxalin-2-yl]acetate
CID 71143405
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
CID 58397695
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 40716581
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
CID 146460887
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one?
The IUPAC name of 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one (CID 153346242) is 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one.
What is the SMILES notation for 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one?
The canonical SMILES for 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one is CCC(=O)CC(C)(C)O.Cc1nc2ccc(OC(F)(F)F)cc2n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one?
The InChIKey is FSLBLBHYMSEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O.C7H14O2/c1-8-17-10-6-5-9(19-13(14,15)16)7-11(10)18(8)12(2,3)4;1-4-6(8)5-7(2,3)9/h5-7H,1-4H3;9H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one?
1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one has a molecular weight of 402.46 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-6-(trifluoromethoxy)benzimidazole;5-hydroxy-5-methylhexan-3-one is sourced from PubChem (CID 153346242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).