1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one

C24H35F3O2 — CID 21063584

IUPAC1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one
SMILESCC1C2CC(C1C)C(C(=O)C(C)(C)C13CC4CC(CC(O)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C24H35F3O2/c1-13-14(2)18-6-17(13)11-23(18,24(25,26)27)19(28)20(3,4)21-7-15-5-16(8-21)10-22(29,9-15)12-21/h13-18,29H,5-12H2,1-4H3
InChIKeyQUVPMQCQTPTINM-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.77
Rot. Bonds3

About 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one

1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one (PubChem CID 21063584) has the molecular formula C24H35F3O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one
PubChem CID21063584
Molecular FormulaC24H35F3O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one
SMILESCC1C2CC(C1C)C(C(=O)C(C)(C)C13CC4CC(CC(O)(C4)C1)C3)(C(F)(F)F)C2
InChIInChI=1S/C24H35F3O2/c1-13-14(2)18-6-17(13)11-23(18,24(25,26)27)19(28)20(3,4)21-7-15-5-16(8-21)10-22(29,9-15)12-21/h13-18,29H,5-12H2,1-4H3
InChIKeyQUVPMQCQTPTINM-UHFFFAOYSA-N
XLogP5.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one with MolForge

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Related Compounds

3-tert-butyladamantan-1-ol
CID 59863856
[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59203933
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669
2-fluoro-N-(3-hydroxy-1-adamantyl)-2-methylbutanamide
CID 21063620
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
3-(2-fluoro-2-methylbutyl)adamantan-1-ol
CID 58761451
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
4-[1,1-dicyclohexyl-3-(3-hydroxy-1-adamantyl)-3-methylbutyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69051977
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
CID 140639452

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one?
The IUPAC name of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one (CID 21063584) is 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one is CC1C2CC(C1C)C(C(=O)C(C)(C)C13CC4CC(CC(O)(C4)C1)C3)(C(F)(F)F)C2.
What is the InChIKey of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one?
The InChIKey is QUVPMQCQTPTINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O2/c1-13-14(2)18-6-17(13)11-23(18,24(25,26)27)19(28)20(3,4)21-7-15-5-16(8-21)10-22(29,9-15)12-21/h13-18,29H,5-12H2,1-4H3.
What are the key properties of 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one?
1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one has a molecular weight of 412.54 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one is sourced from PubChem (CID 21063584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).