2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one

C23H32F4N2O2 — CID 153346239

IUPAC2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one
SMILESCCC(=O)CC(C)(C)C(F)(F)F.Cc1nc2ccc(C(C)(C)O)c(F)c2n1C1CCC1
InChIInChI=1S/C15H19FN2O.C8H13F3O/c1-9-17-12-8-7-11(15(2,3)19)13(16)14(12)18(9)10-5-4-6-10;1-4-6(12)5-7(2,3)8(9,10)11/h7-8,10,19H,4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyRZFKDDUASGHNTG-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.38
Rot. Bonds5

About 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one

2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one (PubChem CID 153346239) has the molecular formula C23H32F4N2O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one
PubChem CID153346239
Molecular FormulaC23H32F4N2O2
Molecular Weight444.51 g/mol
Exact Mass444.24
IUPAC Name2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one
SMILESCCC(=O)CC(C)(C)C(F)(F)F.Cc1nc2ccc(C(C)(C)O)c(F)c2n1C1CCC1
InChIInChI=1S/C15H19FN2O.C8H13F3O/c1-9-17-12-8-7-11(15(2,3)19)13(16)14(12)18(9)10-5-4-6-10;1-4-6(12)5-7(2,3)8(9,10)11/h7-8,10,19H,4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyRZFKDDUASGHNTG-UHFFFAOYSA-N
XLogP6.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;ethane;6-fluoro-5-hydroxy-5-phenylhexan-3-one
CID 153346167
N-(1-cyclobutyl-7-fluoro-6-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129075871
2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one
CID 153345860
3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
CID 153345418
(3R)-N-(6-cyano-1-cyclobutyl-7-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075879
3-cyclobutyl-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine;2-phenylpentan-3-one
CID 153345635
2-(1-cyclobutyl-6,7-difluorobenzimidazol-2-yl)sulfanylacetic acid
CID 62532208
N-[1-cyclobutyl-6-(difluoromethoxy)-7-fluorobenzimidazol-2-yl]-3-(fluoromethyl)-3-hydroxypentanamide
CID 159863010
N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 90448058
N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
CID 153346100
2-(2-amino-3-cyclobutyl-4-fluorobenzimidazol-5-yl)-N,N-dimethylacetamide
CID 142339981
CID 158843859
CID 158843859

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
The IUPAC name of 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one (CID 153346239) is 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one.
What is the SMILES notation for 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
The canonical SMILES for 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one is CCC(=O)CC(C)(C)C(F)(F)F.Cc1nc2ccc(C(C)(C)O)c(F)c2n1C1CCC1.
What is the InChIKey of 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
The InChIKey is RZFKDDUASGHNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O.C8H13F3O/c1-9-17-12-8-7-11(15(2,3)19)13(16)14(12)18(9)10-5-4-6-10;1-4-6(12)5-7(2,3)8(9,10)11/h7-8,10,19H,4-6H2,1-3H3;4-5H2,1-3H3.
What are the key properties of 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one has a molecular weight of 444.51 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclobutyl-4-fluoro-2-methylbenzimidazol-5-yl)propan-2-ol;6,6,6-trifluoro-5,5-dimethylhexan-3-one is sourced from PubChem (CID 153346239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).