(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate

C12H13F3O2 — CID 615700

IUPAC(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)C)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h4-7H,1-3H3
InChIKeyJCUNKWOKEHERDO-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.59
Rot. Bonds2

About (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate

(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate (PubChem CID 615700) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate
PubChem CID615700
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)C)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h4-7H,1-3H3
InChIKeyJCUNKWOKEHERDO-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Thymyl methyl ether
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CID 80790
Carvacryl ethyl ether
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CID 11833
Cresatin
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CID 17131

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate (CID 615700) is (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate is Cc1ccc(C(C)C)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is JCUNKWOKEHERDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h4-7H,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate?
(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 246.23 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 615700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).