5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid

C10H6F6O2 — CID 115050580

IUPAC5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(CC(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C10H6F6O2/c11-9(12,13)4-5-1-2-7(10(14,15)16)6(3-5)8(17)18/h1-3H,4H2,(H,17,18)
InChIKeyIIHNIYKRYFGRQC-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.51
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid

5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 115050580) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
PubChem CID115050580
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Name5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(CC(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C10H6F6O2/c11-9(12,13)4-5-1-2-7(10(14,15)16)6(3-5)8(17)18/h1-3H,4H2,(H,17,18)
InChIKeyIIHNIYKRYFGRQC-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid (CID 115050580) is 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(CC(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is IIHNIYKRYFGRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c11-9(12,13)4-5-1-2-7(10(14,15)16)6(3-5)8(17)18/h1-3H,4H2,(H,17,18).
What are the key properties of 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid?
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 272.14 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 115050580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).