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

C15H18F6O2 — CID 87220839

IUPAC2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1C2CCC(C2)C1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O2/c1-7(2)12(22)11-9-4-3-8(5-9)10(11)6-13(23,14(16,17)18)15(19,20)21/h8-11,23H,1,3-6H2,2H3
InChIKeyREIURJWMTUZJGY-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.04
Rot. Bonds4

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

2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (PubChem CID 87220839) has the molecular formula C15H18F6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
PubChem CID87220839
Molecular FormulaC15H18F6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1C2CCC(C2)C1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O2/c1-7(2)12(22)11-9-4-3-8(5-9)10(11)6-13(23,14(16,17)18)15(19,20)21/h8-11,23H,1,3-6H2,2H3
InChIKeyREIURJWMTUZJGY-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.04
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-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (CID 87220839) is 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is C=C(C)C(=O)C1C2CCC(C2)C1CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The InChIKey is REIURJWMTUZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O2/c1-7(2)12(22)11-9-4-3-8(5-9)10(11)6-13(23,14(16,17)18)15(19,20)21/h8-11,23H,1,3-6H2,2H3.
What are the key properties of 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one has a molecular weight of 344.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is sourced from PubChem (CID 87220839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).