6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one

C21H29F3N2O3 — CID 153345980

IUPAC6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)O.Cc1nc2c(F)cc(OC(F)F)cc2n1C1(C)CCC1
InChIInChI=1S/C14H15F3N2O.C7H14O2/c1-8-18-12-10(15)6-9(20-13(16)17)7-11(12)19(8)14(2)4-3-5-14;1-4-6(8)5-7(2,3)9/h6-7,13H,3-5H2,1-2H3;9H,4-5H2,1-3H3
InChIKeyPGRRUQFHMXBSIF-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.11
Rot. Bonds6

About 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one

6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one (PubChem CID 153345980) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Name6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one
PubChem CID153345980
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)O.Cc1nc2c(F)cc(OC(F)F)cc2n1C1(C)CCC1
InChIInChI=1S/C14H15F3N2O.C7H14O2/c1-8-18-12-10(15)6-9(20-13(16)17)7-11(12)19(8)14(2)4-3-5-14;1-4-6(8)5-7(2,3)9/h6-7,13H,3-5H2,1-2H3;9H,4-5H2,1-3H3
InChIKeyPGRRUQFHMXBSIF-UHFFFAOYSA-N
XLogP5.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one?
The IUPAC name of 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one (CID 153345980) is 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one.
What is the SMILES notation for 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one?
The canonical SMILES for 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one is CCC(=O)CC(C)(C)O.Cc1nc2c(F)cc(OC(F)F)cc2n1C1(C)CCC1.
What is the InChIKey of 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one?
The InChIKey is PGRRUQFHMXBSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O.C7H14O2/c1-8-18-12-10(15)6-9(20-13(16)17)7-11(12)19(8)14(2)4-3-5-14;1-4-6(8)5-7(2,3)9/h6-7,13H,3-5H2,1-2H3;9H,4-5H2,1-3H3.
What are the key properties of 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one?
6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one has a molecular weight of 414.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-4-fluoro-2-methyl-1-(1-methylcyclobutyl)benzimidazole;5-hydroxy-5-methylhexan-3-one is sourced from PubChem (CID 153345980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).