methyl 3-(trifluoromethyl)benzoate

C9H7F3O2 — CID 520213

IUPACmethyl 3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
InChIKeyQQHNNQCWKYFNAC-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.49
Rot. Bonds1

About methyl 3-(trifluoromethyl)benzoate

methyl 3-(trifluoromethyl)benzoate (PubChem CID 520213) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)benzoate
PubChem CID520213
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Namemethyl 3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
InChIKeyQQHNNQCWKYFNAC-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(trifluoromethyl)benzoate (CID 520213) is methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(trifluoromethyl)benzoate is COC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(trifluoromethyl)benzoate?
The InChIKey is QQHNNQCWKYFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3.
What are the key properties of methyl 3-(trifluoromethyl)benzoate?
methyl 3-(trifluoromethyl)benzoate has a molecular weight of 204.15 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 520213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).