2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one

C18H24F6O2 — CID 126699469

IUPAC2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C18H24F6O2/c1-10(2)15(25)5-3-4-12-6-11-7-13(14(12)8-11)9-16(26,17(19,20)21)18(22,23)24/h11-14,26H,1,3-9H2,2H3
InChIKeyAAKCQNMWUDRRPP-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.21
Rot. Bonds7

About 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one

2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one (PubChem CID 126699469) has the molecular formula C18H24F6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one
PubChem CID126699469
Molecular FormulaC18H24F6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C18H24F6O2/c1-10(2)15(25)5-3-4-12-6-11-7-13(14(12)8-11)9-16(26,17(19,20)21)18(22,23)24/h11-14,26H,1,3-9H2,2H3
InChIKeyAAKCQNMWUDRRPP-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one?
The IUPAC name of 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one (CID 126699469) is 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one is C=C(C)C(=O)CCCC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one?
The InChIKey is AAKCQNMWUDRRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O2/c1-10(2)15(25)5-3-4-12-6-11-7-13(14(12)8-11)9-16(26,17(19,20)21)18(22,23)24/h11-14,26H,1,3-9H2,2H3.
What are the key properties of 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one?
2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one has a molecular weight of 386.38 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-1-en-3-one is sourced from PubChem (CID 126699469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).