3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid

C15H15F9O3 — CID 90773595

About 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid

3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid (PubChem CID 90773595) has the molecular formula C15H15F9O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid
• PubChem CID: 90773595
• Molecular Formula: C15H15F9O3
• Molecular Weight: 414.26 g/mol
• Exact Mass: 414.09
• IUPAC Name: 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid
• SMILES: O=C(O)C(=CC12CCC(CC1CC(O)(C(F)(F)F)C(F)(F)F)C2)C(F)(F)F
• InChI: InChI=1S/C15H15F9O3/c16-13(17,18)9(10(25)26)6-11-2-1-7(4-11)3-8(11)5-12(27,14(19,20)21)15(22,23)24/h6-8,27H,1-5H2,(H,25,26)
• InChIKey: JDLGYTOAXYBYSH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.26
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid?

The IUPAC name of 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid (CID 90773595) is 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid.

What is the SMILES notation for 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid?

The canonical SMILES for 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid is O=C(O)C(=CC12CCC(CC1CC(O)(C(F)(F)F)C(F)(F)F)C2)C(F)(F)F.

What is the InChIKey of 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid?

The InChIKey is JDLGYTOAXYBYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O3/c16-13(17,18)9(10(25)26)6-11-2-1-7(4-11)3-8(11)5-12(27,14(19,20)21)15(22,23)24/h6-8,27H,1-5H2,(H,25,26).

What are the key properties of 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid?

3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid has a molecular weight of 414.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid is sourced from PubChem (CID 90773595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).