methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate

C12H10F6O3 — CID 134821324

IUPACmethyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(c1ccc(C(F)(F)F)cc1OC)C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-20-8-5-6(11(13,14)15)3-4-7(8)9(10(19)21-2)12(16,17)18/h3-5,9H,1-2H3
InChIKeyTWUNGFZUAPPPOC-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.53
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate

methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 134821324) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate
PubChem CID134821324
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Namemethyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(c1ccc(C(F)(F)F)cc1OC)C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-20-8-5-6(11(13,14)15)3-4-7(8)9(10(19)21-2)12(16,17)18/h3-5,9H,1-2H3
InChIKeyTWUNGFZUAPPPOC-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate (CID 134821324) is methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate is COC(=O)C(c1ccc(C(F)(F)F)cc1OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is TWUNGFZUAPPPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-20-8-5-6(11(13,14)15)3-4-7(8)9(10(19)21-2)12(16,17)18/h3-5,9H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate?
methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 316.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[2-methoxy-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134821324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).