(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C13H12F6O2 — CID 2748449

IUPAC(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCc1cc(C)c(OC(=O)C(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H12F6O2/c1-6-4-7(2)9(8(3)5-6)21-11(20)10(12(14,15)16)13(17,18)19/h4-5,10H,1-3H3
InChIKeyPKEXTOYPMJZLOK-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.26
Rot. Bonds2

About (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 2748449) has the molecular formula C13H12F6O2 and a molecular weight of 314.23 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID2748449
Molecular FormulaC13H12F6O2
Molecular Weight314.23 g/mol
Exact Mass314.07
IUPAC Name(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCc1cc(C)c(OC(=O)C(C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H12F6O2/c1-6-4-7(2)9(8(3)5-6)21-11(20)10(12(14,15)16)13(17,18)19/h4-5,10H,1-3H3
InChIKeyPKEXTOYPMJZLOK-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.26
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

(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) 2-fluoro-2-trimethylsilylacetate
CID 10978481
(2,4,6-trimethylphenyl) 2-amino-3-methylbutanoate
CID 82116665
(2,4,6-trimethylphenyl) 2-cyanopropanoate
CID 102373533
diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
CID 16580
2,3,5-triiodo-6-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
CID 155022327
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate
CID 130209980
(2,4,6-trimethylphenyl) furan-3-carboxylate
CID 134061405
3,3,3-trifluoro-2-[(2,4,6-trimethylphenoxy)methyl]propan-1-amine
CID 103366783
butane-2,3-diol;(2,4,6-trimethylphenyl) 2-oxo-2-(2,4,6-trimethylphenyl)acetate
CID 90416013

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 2748449) is (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is Cc1cc(C)c(OC(=O)C(C(F)(F)F)C(F)(F)F)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is PKEXTOYPMJZLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O2/c1-6-4-7(2)9(8(3)5-6)21-11(20)10(12(14,15)16)13(17,18)19/h4-5,10H,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 314.23 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 2748449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).