3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid

C13H15F3O2 — CID 87323711

IUPAC3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid
SMILESCC(C)c1c(F)c(F)c(F)c(C(C)C)c1C(=O)O
InChIInChI=1S/C13H15F3O2/c1-5(2)7-9(13(17)18)8(6(3)4)11(15)12(16)10(7)14/h5-6H,1-4H3,(H,17,18)
InChIKeyRZIWGXHOKQWCKY-UHFFFAOYSA-N
MW260.25 g/mol
LogP4.05
Rot. Bonds3

About 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid

3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid (PubChem CID 87323711) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid.

Molecular Properties

Compound Name3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid
PubChem CID87323711
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid
SMILESCC(C)c1c(F)c(F)c(F)c(C(C)C)c1C(=O)O
InChIInChI=1S/C13H15F3O2/c1-5(2)7-9(13(17)18)8(6(3)4)11(15)12(16)10(7)14/h5-6H,1-4H3,(H,17,18)
InChIKeyRZIWGXHOKQWCKY-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid?
The IUPAC name of 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid (CID 87323711) is 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid.
What is the SMILES notation for 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid?
The canonical SMILES for 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid is CC(C)c1c(F)c(F)c(F)c(C(C)C)c1C(=O)O.
What is the InChIKey of 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid?
The InChIKey is RZIWGXHOKQWCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-5(2)7-9(13(17)18)8(6(3)4)11(15)12(16)10(7)14/h5-6H,1-4H3,(H,17,18).
What are the key properties of 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid?
3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-2,6-di(propan-2-yl)benzoic acid is sourced from PubChem (CID 87323711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).