[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate

C12H14F6O3 — CID 58999850

IUPAC[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O3/c1-2-9(19)21-8-5-3-4-7(8)6-10(20,11(13,14)15)12(16,17)18/h2,7-8,20H,1,3-6H2
InChIKeyWNNDSEAKTRQNDE-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.13
Rot. Bonds4

About [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate (PubChem CID 58999850) has the molecular formula C12H14F6O3 and a molecular weight of 320.23 g/mol. Its IUPAC name is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate
PubChem CID58999850
Molecular FormulaC12H14F6O3
Molecular Weight320.23 g/mol
Exact Mass320.08
IUPAC Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCC1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O3/c1-2-9(19)21-8-5-3-4-7(8)6-10(20,11(13,14)15)12(16,17)18/h2,7-8,20H,1,3-6H2
InChIKeyWNNDSEAKTRQNDE-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate 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-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate?
The IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate (CID 58999850) is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate.
What is the SMILES notation for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate?
The canonical SMILES for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate is C=CC(=O)OC1CCCC1CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate?
The InChIKey is WNNDSEAKTRQNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O3/c1-2-9(19)21-8-5-3-4-7(8)6-10(20,11(13,14)15)12(16,17)18/h2,7-8,20H,1,3-6H2.
What are the key properties of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate?
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate has a molecular weight of 320.23 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] prop-2-enoate is sourced from PubChem (CID 58999850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).