[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate

C13H15F3O2 — CID 102335909

IUPAC[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-12(2,3)11(17)18-8-9-6-4-5-7-10(9)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyVHNVQIBYRYYOIQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.79
Rot. Bonds2

About [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate

[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 102335909) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID102335909
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-12(2,3)11(17)18-8-9-6-4-5-7-10(9)13(14,15)16/h4-7H,8H2,1-3H3
InChIKeyVHNVQIBYRYYOIQ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
(2-phenylphenyl)methyl 2,2-dimethylpropanoate
CID 143507631
[2-(cyanomethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 165346081
[2-(trifluoromethyl)phenyl]methyl 4-methylsulfanylbenzoate
CID 91721114
2-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]propan-2-amine
CID 112739286
[2-(2,3-dimethylbutyl)phenyl]methyl 2,2-dimethylpropanoate
CID 134232903
O-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine;hydrochloride
CID 18525982
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate
CID 47028697
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 151721030

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate (CID 102335909) is [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is VHNVQIBYRYYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-12(2,3)11(17)18-8-9-6-4-5-7-10(9)13(14,15)16/h4-7H,8H2,1-3H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 260.25 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102335909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).