4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol

C13H21F3O2 — CID 101164539

IUPAC4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)([C@@]2(C(F)(F)F)CO2)CC1
InChIInChI=1S/C13H21F3O2/c1-10(2,3)9-4-6-11(17,7-5-9)12(8-18-12)13(14,15)16/h9,17H,4-8H2,1-3H3/t9?,11?,12-/m1/s1
InChIKeyYBMSUFLFGQUBCY-QEWOUOOISA-N
MW266.30 g/mol
LogP3.29
Rot. Bonds1

About 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol

4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol (PubChem CID 101164539) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol
PubChem CID101164539
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol
SMILESCC(C)(C)C1CCC(O)([C@@]2(C(F)(F)F)CO2)CC1
InChIInChI=1S/C13H21F3O2/c1-10(2,3)9-4-6-11(17,7-5-9)12(8-18-12)13(14,15)16/h9,17H,4-8H2,1-3H3/t9?,11?,12-/m1/s1
InChIKeyYBMSUFLFGQUBCY-QEWOUOOISA-N
XLogP3.29
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol (CID 101164539) is 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol is CC(C)(C)C1CCC(O)([C@@]2(C(F)(F)F)CO2)CC1.
What is the InChIKey of 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol?
The InChIKey is YBMSUFLFGQUBCY-QEWOUOOISA-N. The full InChI is InChI=1S/C13H21F3O2/c1-10(2,3)9-4-6-11(17,7-5-9)12(8-18-12)13(14,15)16/h9,17H,4-8H2,1-3H3/t9?,11?,12-/m1/s1.
What are the key properties of 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol?
4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol has a molecular weight of 266.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(2R)-2-(trifluoromethyl)oxiran-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 101164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).