methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid

C21H20F6O6 — CID 159461011

IUPACmethyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
SMILESCOC(=O)c1ccc(COCC(F)(F)F)cc1.O=C(O)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3.C10H9F3O3/c1-16-10(15)9-4-2-8(3-5-9)6-17-7-11(12,13)14;11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h2-5H,6-7H2,1H3;1-4H,5-6H2,(H,14,15)
InChIKeyLUPAXTNWTVVGJB-UHFFFAOYSA-N
MW482.37 g/mol
LogP5.02
Rot. Bonds8

About methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid

methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid (PubChem CID 159461011) has the molecular formula C21H20F6O6 and a molecular weight of 482.37 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
PubChem CID159461011
Molecular FormulaC21H20F6O6
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Namemethyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
SMILESCOC(=O)c1ccc(COCC(F)(F)F)cc1.O=C(O)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3.C10H9F3O3/c1-16-10(15)9-4-2-8(3-5-9)6-17-7-11(12,13)14;11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h2-5H,6-7H2,1H3;1-4H,5-6H2,(H,14,15)
InChIKeyLUPAXTNWTVVGJB-UHFFFAOYSA-N
XLogP5.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 91641393
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
4-(2,2,3,3-tetrafluoropropoxymethyl)benzoic acid
CID 890262
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid
CID 82711773
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 46680941
N-[2-(4-methoxyphenyl)ethyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 30094922
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The IUPAC name of methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid (CID 159461011) is methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid is COC(=O)c1ccc(COCC(F)(F)F)cc1.O=C(O)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
The InChIKey is LUPAXTNWTVVGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3.C10H9F3O3/c1-16-10(15)9-4-2-8(3-5-9)6-17-7-11(12,13)14;11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h2-5H,6-7H2,1H3;1-4H,5-6H2,(H,14,15).
What are the key properties of methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid?
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid has a molecular weight of 482.37 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid is sourced from PubChem (CID 159461011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).