(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate

C17H23F3O2 — CID 91693698

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C17H23F3O2/c1-10-8-11(15(2,3)4)13(12(9-10)16(5,6)7)22-14(21)17(18,19)20/h8-9H,1-7H3
InChIKeyVSJQDSXHHPGWSO-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.06
Rot. Bonds1

About (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate

(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate (PubChem CID 91693698) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
PubChem CID91693698
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
SMILESCc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C17H23F3O2/c1-10-8-11(15(2,3)4)13(12(9-10)16(5,6)7)22-14(21)17(18,19)20/h8-9H,1-7H3
InChIKeyVSJQDSXHHPGWSO-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
[2,6-bis(2-methoxypropan-2-yl)-4-methylphenyl] 2,2-dimethylbutanoate
CID 129085476
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
(2,6-ditert-butyl-4-methylphenyl) (2R)-2-(methoxymethoxy)propanoate
CID 11313698
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
CID 67943066
[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate
CID 134992041
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
CID 20731092

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate (CID 91693698) is (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate is Cc1cc(C(C)(C)C)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is VSJQDSXHHPGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-10-8-11(15(2,3)4)13(12(9-10)16(5,6)7)22-14(21)17(18,19)20/h8-9H,1-7H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate?
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 316.36 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91693698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).