2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid

C8H2F6O2 — CID 2777996

IUPAC2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(F)cc(F)c(C(F)(F)F)c1F
InChIInChI=1S/C8H2F6O2/c9-2-1-3(10)5(8(12,13)14)6(11)4(2)7(15)16/h1H,(H,15,16)
InChIKeySNMPXWDJLWYDAF-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.82
Rot. Bonds1

About 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid

2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid (PubChem CID 2777996) has the molecular formula C8H2F6O2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
PubChem CID2777996
Molecular FormulaC8H2F6O2
Molecular Weight244.09 g/mol
Exact Mass244.00
IUPAC Name2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(F)cc(F)c(C(F)(F)F)c1F
InChIInChI=1S/C8H2F6O2/c9-2-1-3(10)5(8(12,13)14)6(11)4(2)7(15)16/h1H,(H,15,16)
InChIKeySNMPXWDJLWYDAF-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzoic Acid
CID 243
Isophthalic Acid
CID 8496
3-(Trifluoromethyl)benzoic acid
CID 9963
3-Methylbenzoic acid
CID 7418
1,3,5-Benzenetricarboxylic acid
CID 11138
2-Fluorobenzoic acid
CID 9935
3,5-Dimethylbenzoic acid
CID 10356
2,6-Difluorobenzoic acid
CID 9796
p-Toluic acid, 2,3,5,6-tetrafluoro-
CID 69548
2,3,5,6-Tetrafluoroterephthalic acid
CID 69549
2-(Trifluoromethyl)benzoic acid
CID 9899
Pentafluorobenzoic acid
CID 11770

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid (CID 2777996) is 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid is O=C(O)c1c(F)cc(F)c(C(F)(F)F)c1F.
What is the InChIKey of 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid?
The InChIKey is SNMPXWDJLWYDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F6O2/c9-2-1-3(10)5(8(12,13)14)6(11)4(2)7(15)16/h1H,(H,15,16).
What are the key properties of 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid?
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid has a molecular weight of 244.09 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 2777996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).