methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate

C17H15F3O3 — CID 132514950

IUPACmethyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-3-5-13(6-4-11)16(21)23-2/h3-10,15H,1-2H3
InChIKeyKOOGMJRLWMEUAW-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.18
Rot. Bonds4

About methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate

methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate (PubChem CID 132514950) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
PubChem CID132514950
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccc(OC)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-3-5-13(6-4-11)16(21)23-2/h3-10,15H,1-2H3
InChIKeyKOOGMJRLWMEUAW-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[1,2-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]benzoate
CID 177460702
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
methyl 4-[[2-(4-methoxyphenyl)-3-methylbutanoyl]amino]benzoate
CID 110316959
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate (CID 132514950) is methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate is COC(=O)c1ccc(C(c2ccc(OC)cc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate?
The InChIKey is KOOGMJRLWMEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-3-5-13(6-4-11)16(21)23-2/h3-10,15H,1-2H3.
What are the key properties of methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate?
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate has a molecular weight of 324.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 132514950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).