2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate

C17H8F6O4-2 — CID 157266168

IUPAC2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
SMILESO=C([O-])c1cccc(C(F)(F)F)c1Cc1c(C(=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C17H10F6O4/c18-16(19,20)12-5-1-3-8(14(24)25)10(12)7-11-9(15(26)27)4-2-6-13(11)17(21,22)23/h1-6H,7H2,(H,24,25)(H,26,27)/p-2
InChIKeyAYAFVEXGRARUTJ-UHFFFAOYSA-L
MW390.24 g/mol
LogP2.04
Rot. Bonds4

About 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate

2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 157266168) has the molecular formula C17H8F6O4-2 and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
PubChem CID157266168
Molecular FormulaC17H8F6O4-2
Molecular Weight390.24 g/mol
Exact Mass390.03
IUPAC Name2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate
SMILESO=C([O-])c1cccc(C(F)(F)F)c1Cc1c(C(=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C17H10F6O4/c18-16(19,20)12-5-1-3-8(14(24)25)10(12)7-11-9(15(26)27)4-2-6-13(11)17(21,22)23/h1-6H,7H2,(H,24,25)(H,26,27)/p-2
InChIKeyAYAFVEXGRARUTJ-UHFFFAOYSA-L
XLogP2.04
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 2-(trifluoromethyl)benzoate
CID 162538888
2,6-bis(trifluoromethyl)benzoate
CID 6927052
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CID 144717479
2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
CID 158343158
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
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CID 149158811
3-ethyl-2-(trifluoromethyl)benzoate
CID 53405985
acetyl 2-ethyl-3-(trifluoromethyl)benzoate
CID 151362688
2-hydroxy-3-(trifluoromethyl)benzamide;hydrochloride
CID 141021225
2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 135203299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate (CID 157266168) is 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate is O=C([O-])c1cccc(C(F)(F)F)c1Cc1c(C(=O)[O-])cccc1C(F)(F)F.
What is the InChIKey of 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is AYAFVEXGRARUTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H10F6O4/c18-16(19,20)12-5-1-3-8(14(24)25)10(12)7-11-9(15(26)27)4-2-6-13(11)17(21,22)23/h1-6H,7H2,(H,24,25)(H,26,27)/p-2.
What are the key properties of 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate?
2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 390.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxylato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 157266168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).