3-ethyl-2-(trifluoromethyl)benzoate

C10H8F3O2- — CID 53405985

IUPAC3-ethyl-2-(trifluoromethyl)benzoate
SMILESCCc1cccc(C(=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-2-6-4-3-5-7(9(14)15)8(6)10(11,12)13/h3-5H,2H2,1H3,(H,14,15)/p-1
InChIKeyRRIIMGDZCIKXKU-UHFFFAOYSA-M
MW217.17 g/mol
LogP1.63
Rot. Bonds2

About 3-ethyl-2-(trifluoromethyl)benzoate

3-ethyl-2-(trifluoromethyl)benzoate (PubChem CID 53405985) has the molecular formula C10H8F3O2- and a molecular weight of 217.17 g/mol. Its IUPAC name is 3-ethyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-ethyl-2-(trifluoromethyl)benzoate
PubChem CID53405985
Molecular FormulaC10H8F3O2-
Molecular Weight217.17 g/mol
Exact Mass217.05
IUPAC Name3-ethyl-2-(trifluoromethyl)benzoate
SMILESCCc1cccc(C(=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-2-6-4-3-5-7(9(14)15)8(6)10(11,12)13/h3-5H,2H2,1H3,(H,14,15)/p-1
InChIKeyRRIIMGDZCIKXKU-UHFFFAOYSA-M
XLogP1.63
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-diethyl-2-(trifluoromethyl)benzene
CID 91552460
1-[3-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 118835917
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
1-chloro-3-ethyl-2-(trifluoromethyl)benzene
CID 71072896
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
CID 157266168
[4-ethyl-2,3-bis(trifluoromethyl)phenyl]methanol
CID 134638791
barium(2+);bis(2-propylbenzoate)
CID 101299930
2-(2,6-diethylphenyl)propan-2-ol
CID 117283274
potassium 2-(trifluoromethyl)benzoate
CID 162538888
3-butylphthalate
CID 22401953

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(trifluoromethyl)benzoate?
The IUPAC name of 3-ethyl-2-(trifluoromethyl)benzoate (CID 53405985) is 3-ethyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-ethyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for 3-ethyl-2-(trifluoromethyl)benzoate is CCc1cccc(C(=O)[O-])c1C(F)(F)F.
What is the InChIKey of 3-ethyl-2-(trifluoromethyl)benzoate?
The InChIKey is RRIIMGDZCIKXKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F3O2/c1-2-6-4-3-5-7(9(14)15)8(6)10(11,12)13/h3-5H,2H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-ethyl-2-(trifluoromethyl)benzoate?
3-ethyl-2-(trifluoromethyl)benzoate has a molecular weight of 217.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 53405985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).