2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

C15H18F6O3 — CID 90695078

IUPAC2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESCC(=CC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F6O3/c1-7(12(22)23)2-8-3-10-4-9(8)5-11(10)6-13(24,14(16,17)18)15(19,20)21/h2,8-11,24H,3-6H2,1H3,(H,22,23)
InChIKeyPNIQOLCVIJWXRO-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.93
Rot. Bonds4

About 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 90695078) has the molecular formula C15H18F6O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID90695078
Molecular FormulaC15H18F6O3
Molecular Weight360.29 g/mol
Exact Mass360.12
IUPAC Name2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESCC(=CC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F6O3/c1-7(12(22)23)2-8-3-10-4-9(8)5-11(10)6-13(24,14(16,17)18)15(19,20)21/h2,8-11,24H,3-6H2,1H3,(H,22,23)
InChIKeyPNIQOLCVIJWXRO-UHFFFAOYSA-N
XLogP3.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.93
H-Bond Donors ≤ 52
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-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 90695078) is 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is CC(=CC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is PNIQOLCVIJWXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O3/c1-7(12(22)23)2-8-3-10-4-9(8)5-11(10)6-13(24,14(16,17)18)15(19,20)21/h2,8-11,24H,3-6H2,1H3,(H,22,23).
What are the key properties of 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid has a molecular weight of 360.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is sourced from PubChem (CID 90695078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).