methyl 3-(trifluoromethoxy)benzoate

C9H7F3O3 — CID 519012

IUPACmethyl 3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3
InChIKeyYWSQRIKZJLRGPT-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.37
Rot. Bonds2

About methyl 3-(trifluoromethoxy)benzoate

methyl 3-(trifluoromethoxy)benzoate (PubChem CID 519012) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is methyl 3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethoxy)benzoate
PubChem CID519012
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namemethyl 3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3
InChIKeyYWSQRIKZJLRGPT-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-(trifluoromethoxy)benzoate (CID 519012) is methyl 3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-(trifluoromethoxy)benzoate is COC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-(trifluoromethoxy)benzoate?
The InChIKey is YWSQRIKZJLRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3.
What are the key properties of methyl 3-(trifluoromethoxy)benzoate?
methyl 3-(trifluoromethoxy)benzoate has a molecular weight of 220.15 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 519012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).