2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

C21H13ClF3N3O3 — CID 23540579

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N3O3/c22-14-8-9-18(17(11-14)28-26-15-6-1-2-7-16(15)27-28)31-19(20(29)30)12-4-3-5-13(10-12)21(23,24)25/h1-11,19H,(H,29,30)
InChIKeyOBTCIZNKUQBUTG-UHFFFAOYSA-N
MW447.80 g/mol
LogP5.30
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540579) has the molecular formula C21H13ClF3N3O3 and a molecular weight of 447.80 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540579
Molecular FormulaC21H13ClF3N3O3
Molecular Weight447.80 g/mol
Exact Mass447.06
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF3N3O3/c22-14-8-9-18(17(11-14)28-26-15-6-1-2-7-16(15)27-28)31-19(20(29)30)12-4-3-5-13(10-12)21(23,24)25/h1-11,19H,(H,29,30)
InChIKeyOBTCIZNKUQBUTG-UHFFFAOYSA-N
XLogP5.30
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 55.30
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-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 23540579) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is OBTCIZNKUQBUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O3/c22-14-8-9-18(17(11-14)28-26-15-6-1-2-7-16(15)27-28)31-19(20(29)30)12-4-3-5-13(10-12)21(23,24)25/h1-11,19H,(H,29,30).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 447.80 g/mol, XLogP of 5.30, 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-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).