[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H22F6O3 — CID 58937675

IUPAC[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C18H22F6O3/c19-17(20,21)16(26,18(22,23)24)14(11-4-2-1-3-5-11)27-15(25)13-9-10-6-7-12(13)8-10/h6-7,10-14,26H,1-5,8-9H2
InChIKeyQTQOETHKYHJFRL-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.55
Rot. Bonds4

About [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58937675) has the molecular formula C18H22F6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58937675
Molecular FormulaC18H22F6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C18H22F6O3/c19-17(20,21)16(26,18(22,23)24)14(11-4-2-1-3-5-11)27-15(25)13-9-10-6-7-12(13)8-10/h6-7,10-14,26H,1-5,8-9H2
InChIKeyQTQOETHKYHJFRL-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate 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 [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58937675) is [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC(C1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QTQOETHKYHJFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O3/c19-17(20,21)16(26,18(22,23)24)14(11-4-2-1-3-5-11)27-15(25)13-9-10-6-7-12(13)8-10/h6-7,10-14,26H,1-5,8-9H2.
What are the key properties of [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 400.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58937675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).