2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid

C21H14F3N3O3 — CID 23540629

IUPAC2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)14-10-11-18(30-19(20(28)29)13-6-2-1-3-7-13)17(12-14)27-25-15-8-4-5-9-16(15)26-27/h1-12,19H,(H,28,29)
InChIKeyNYXAVBSSDWFYCR-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.64
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid

2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid (PubChem CID 23540629) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
PubChem CID23540629
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)14-10-11-18(30-19(20(28)29)13-6-2-1-3-7-13)17(12-14)27-25-15-8-4-5-9-16(15)26-27/h1-12,19H,(H,28,29)
InChIKeyNYXAVBSSDWFYCR-UHFFFAOYSA-N
XLogP4.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid (CID 23540629) is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccccc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid?
The InChIKey is NYXAVBSSDWFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c22-21(23,24)14-10-11-18(30-19(20(28)29)13-6-2-1-3-7-13)17(12-14)27-25-15-8-4-5-9-16(15)26-27/h1-12,19H,(H,28,29).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid?
2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid has a molecular weight of 413.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 23540629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).