3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid

C12H12F3N3O2 — CID 175951945

IUPAC3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CC(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c1-7-8(3-5-10(19)20)2-4-9-11(7)16-17-18(9)6-12(13,14)15/h2,4H,3,5-6H2,1H3,(H,19,20)
InChIKeyAAOLHYQALBQGDX-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.32
Rot. Bonds4

About 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid

3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid (PubChem CID 175951945) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid
PubChem CID175951945
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CC(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c1-7-8(3-5-10(19)20)2-4-9-11(7)16-17-18(9)6-12(13,14)15/h2,4H,3,5-6H2,1H3,(H,19,20)
InChIKeyAAOLHYQALBQGDX-UHFFFAOYSA-N
XLogP2.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid (CID 175951945) is 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CC(F)(F)F.
What is the InChIKey of 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid?
The InChIKey is AAOLHYQALBQGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-7-8(3-5-10(19)20)2-4-9-11(7)16-17-18(9)6-12(13,14)15/h2,4H,3,5-6H2,1H3,(H,19,20).
What are the key properties of 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid?
3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(2,2,2-trifluoroethyl)benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175951945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).