2,6-bis(trifluoromethyl)benzoate

C9H3F6O2- — CID 6927052

IUPAC2,6-bis(trifluoromethyl)benzoate
SMILESO=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)/p-1
InChIKeyXZNLSDPNMNWCRE-UHFFFAOYSA-M
MW257.11 g/mol
LogP2.09
Rot. Bonds1

About 2,6-bis(trifluoromethyl)benzoate

2,6-bis(trifluoromethyl)benzoate (PubChem CID 6927052) has the molecular formula C9H3F6O2- and a molecular weight of 257.11 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)benzoate
PubChem CID6927052
Molecular FormulaC9H3F6O2-
Molecular Weight257.11 g/mol
Exact Mass257.00
IUPAC Name2,6-bis(trifluoromethyl)benzoate
SMILESO=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)/p-1
InChIKeyXZNLSDPNMNWCRE-UHFFFAOYSA-M
XLogP2.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of 2,6-bis(trifluoromethyl)benzoate (CID 6927052) is 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for 2,6-bis(trifluoromethyl)benzoate is O=C([O-])c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is XZNLSDPNMNWCRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)/p-1.
What are the key properties of 2,6-bis(trifluoromethyl)benzoate?
2,6-bis(trifluoromethyl)benzoate has a molecular weight of 257.11 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 6927052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).