(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate

C12H13F3O2 — CID 121010007

IUPAC(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate
SMILESCc1cc(C)c(COC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C12H13F3O2/c1-7-4-9(3)10(5-8(7)2)6-17-11(16)12(13,14)15/h4-5H,6H2,1-3H3
InChIKeyKLFVXDQCJHPHSA-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.22
Rot. Bonds2

About (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate

(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 121010007) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate
PubChem CID121010007
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate
SMILESCc1cc(C)c(COC(=O)C(F)(F)F)cc1C
InChIInChI=1S/C12H13F3O2/c1-7-4-9(3)10(5-8(7)2)6-17-11(16)12(13,14)15/h4-5H,6H2,1-3H3
InChIKeyKLFVXDQCJHPHSA-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 91735693
(4-methyl-1-benzothiophen-3-yl)methyl 2,2,2-trifluoroacetate
CID 11208073
2,2,2-trifluoro-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115190257
2-(2,4,5-trimethylphenyl)acetohydrazide
CID 100523227
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl 2,2,2-trifluoroacetate
CID 162159235
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
(2,4-dioxo-1H-pyrimidin-6-yl)methyl 2,2,2-trifluoroacetate
CID 137394679
2,2,2-trifluoro-N-[(4-methoxy-2,5-dimethylphenyl)methyl]acetamide
CID 115190244

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate (CID 121010007) is (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate is Cc1cc(C)c(COC(=O)C(F)(F)F)cc1C.
What is the InChIKey of (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is KLFVXDQCJHPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-7-4-9(3)10(5-8(7)2)6-17-11(16)12(13,14)15/h4-5H,6H2,1-3H3.
What are the key properties of (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate?
(2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 246.23 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylphenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 121010007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).