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

C14H16F6O3 — CID 123753695

IUPAC2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O3/c1-6(11(21)22)10-4-7-2-8(10)3-9(7)5-12(23,13(15,16)17)14(18,19)20/h7-10,23H,1-5H2,(H,21,22)
InChIKeyOPNDKTKUQGVJKS-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.54
Rot. Bonds4

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

2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 123753695) has the molecular formula C14H16F6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID123753695
Molecular FormulaC14H16F6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O3/c1-6(11(21)22)10-4-7-2-8(10)3-9(7)5-12(23,13(15,16)17)14(18,19)20/h7-10,23H,1-5H2,(H,21,22)
InChIKeyOPNDKTKUQGVJKS-UHFFFAOYSA-N
XLogP3.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.54
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-[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-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 123753695) is 2-[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-[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-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is C=C(C(=O)O)C1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is OPNDKTKUQGVJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O3/c1-6(11(21)22)10-4-7-2-8(10)3-9(7)5-12(23,13(15,16)17)14(18,19)20/h7-10,23H,1-5H2,(H,21,22).
What are the key properties of 2-[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
2-[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 346.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 123753695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).