2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one

C23H34F2N2O2 — CID 153345860

IUPAC2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one
SMILESCCC(=O)CC(C)(C)C.Cc1nc2ccc(C(C)(C)O)cc2n1C1CC(F)(F)C1
InChIInChI=1S/C15H18F2N2O.C8H16O/c1-9-18-12-5-4-10(14(2,3)20)6-13(12)19(9)11-7-15(16,17)8-11;1-5-7(9)6-8(2,3)4/h4-6,11,20H,7-8H2,1-3H3;5-6H2,1-4H3
InChIKeyMVKMONNWFARBET-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.94
Rot. Bonds4

About 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one

2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one (PubChem CID 153345860) has the molecular formula C23H34F2N2O2 and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one
PubChem CID153345860
Molecular FormulaC23H34F2N2O2
Molecular Weight408.53 g/mol
Exact Mass408.26
IUPAC Name2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one
SMILESCCC(=O)CC(C)(C)C.Cc1nc2ccc(C(C)(C)O)cc2n1C1CC(F)(F)C1
InChIInChI=1S/C15H18F2N2O.C8H16O/c1-9-18-12-5-4-10(14(2,3)20)6-13(12)19(9)11-7-15(16,17)8-11;1-5-7(9)6-8(2,3)4/h4-6,11,20H,7-8H2,1-3H3;5-6H2,1-4H3
InChIKeyMVKMONNWFARBET-UHFFFAOYSA-N
XLogP5.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one?
The IUPAC name of 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one (CID 153345860) is 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one.
What is the SMILES notation for 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one?
The canonical SMILES for 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one is CCC(=O)CC(C)(C)C.Cc1nc2ccc(C(C)(C)O)cc2n1C1CC(F)(F)C1.
What is the InChIKey of 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one?
The InChIKey is MVKMONNWFARBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O.C8H16O/c1-9-18-12-5-4-10(14(2,3)20)6-13(12)19(9)11-7-15(16,17)8-11;1-5-7(9)6-8(2,3)4/h4-6,11,20H,7-8H2,1-3H3;5-6H2,1-4H3.
What are the key properties of 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one?
2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one has a molecular weight of 408.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluorocyclobutyl)-2-methylbenzimidazol-5-yl]propan-2-ol;5,5-dimethylhexan-3-one is sourced from PubChem (CID 153345860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).