3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one

C18H26F6O2 — CID 87268845

IUPAC3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one
SMILESCCC(C)(C(=O)CC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C18H26F6O2/c1-4-15(2,17(19,20)21)14(25)8-11-5-10-6-12(13(11)7-10)9-16(3,26)18(22,23)24/h10-13,26H,4-9H2,1-3H3
InChIKeyLLOTWNQLESJHCA-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.29
Rot. Bonds6

About 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one

3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one (PubChem CID 87268845) has the molecular formula C18H26F6O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one
PubChem CID87268845
Molecular FormulaC18H26F6O2
Molecular Weight388.39 g/mol
Exact Mass388.18
IUPAC Name3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one
SMILESCCC(C)(C(=O)CC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(F)(F)F
InChIInChI=1S/C18H26F6O2/c1-4-15(2,17(19,20)21)14(25)8-11-5-10-6-12(13(11)7-10)9-16(3,26)18(22,23)24/h10-13,26H,4-9H2,1-3H3
InChIKeyLLOTWNQLESJHCA-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one?
The IUPAC name of 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one (CID 87268845) is 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one.
What is the SMILES notation for 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one?
The canonical SMILES for 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one is CCC(C)(C(=O)CC1CC2CC(CC(C)(O)C(F)(F)F)C1C2)C(F)(F)F.
What is the InChIKey of 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one?
The InChIKey is LLOTWNQLESJHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O2/c1-4-15(2,17(19,20)21)14(25)8-11-5-10-6-12(13(11)7-10)9-16(3,26)18(22,23)24/h10-13,26H,4-9H2,1-3H3.
What are the key properties of 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one?
3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one has a molecular weight of 388.39 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-3-(trifluoromethyl)pentan-2-one is sourced from PubChem (CID 87268845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).