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

C14H16F6O3 — CID 87541535

IUPAC2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C12CCC(CC1CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C14H16F6O3/c1-7(10(21)22)11-3-2-8(5-11)4-9(11)6-12(23,13(15,16)17)14(18,19)20/h8-9,23H,1-6H2,(H,21,22)
InChIKeyXDUPTWSQMJKRRA-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.68
Rot. Bonds4

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

2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 87541535) has the molecular formula C14H16F6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID87541535
Molecular FormulaC14H16F6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C12CCC(CC1CC(O)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C14H16F6O3/c1-7(10(21)22)11-3-2-8(5-11)4-9(11)6-12(23,13(15,16)17)14(18,19)20/h8-9,23H,1-6H2,(H,21,22)
InChIKeyXDUPTWSQMJKRRA-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The IUPAC name of 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 87541535) is 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is C=C(C(=O)O)C12CCC(CC1CC(O)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is XDUPTWSQMJKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O3/c1-7(10(21)22)11-3-2-8(5-11)4-9(11)6-12(23,13(15,16)17)14(18,19)20/h8-9,23H,1-6H2,(H,21,22).
What are the key properties of 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid has a molecular weight of 346.27 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is sourced from PubChem (CID 87541535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).