methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate

C12H13F3O2 — CID 604466

IUPACmethyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-11(2,10(16)17-3)8-5-4-6-9(7-8)12(13,14)15/h4-7H,1-3H3
InChIKeyDGCXNLNTJATMRV-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.16
Rot. Bonds2

About methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate

methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 604466) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID604466
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-11(2,10(16)17-3)8-5-4-6-9(7-8)12(13,14)15/h4-7H,1-3H3
InChIKeyDGCXNLNTJATMRV-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate (CID 604466) is methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate is COC(=O)C(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DGCXNLNTJATMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-11(2,10(16)17-3)8-5-4-6-9(7-8)12(13,14)15/h4-7H,1-3H3.
What are the key properties of methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate?
methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 246.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 604466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).