3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid

C12H10F3NO2 — CID 138754907

IUPAC3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C#N)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO2/c1-11(2,6-16)8-3-7(10(17)18)4-9(5-8)12(13,14)15/h3-5H,1-2H3,(H,17,18)
InChIKeyBJQBGXOOKUFWEN-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.20
Rot. Bonds2

About 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid

3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 138754907) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID138754907
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C#N)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO2/c1-11(2,6-16)8-3-7(10(17)18)4-9(5-8)12(13,14)15/h3-5H,1-2H3,(H,17,18)
InChIKeyBJQBGXOOKUFWEN-UHFFFAOYSA-N
XLogP3.20
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641
3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
CID 86238090
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
CID 132849037
2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
CID 165115664
3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 165154698
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
CID 156832623
N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid (CID 138754907) is 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid is CC(C)(C#N)c1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is BJQBGXOOKUFWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-11(2,6-16)8-3-7(10(17)18)4-9(5-8)12(13,14)15/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid?
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 257.21 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138754907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).