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

C22H13F6N3O3 — CID 23540627

IUPAC2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H13F6N3O3/c23-21(24,25)13-7-5-12(6-8-13)19(20(32)33)34-18-10-9-14(22(26,27)28)11-17(18)31-29-15-3-1-2-4-16(15)30-31/h1-11,19H,(H,32,33)
InChIKeyZHLTYNSWSBTCOG-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.66
Rot. Bonds5

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

2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540627) has the molecular formula C22H13F6N3O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540627
Molecular FormulaC22H13F6N3O3
Molecular Weight481.35 g/mol
Exact Mass481.09
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H13F6N3O3/c23-21(24,25)13-7-5-12(6-8-13)19(20(32)33)34-18-10-9-14(22(26,27)28)11-17(18)31-29-15-3-1-2-4-16(15)30-31/h1-11,19H,(H,32,33)
InChIKeyZHLTYNSWSBTCOG-UHFFFAOYSA-N
XLogP5.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.66
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-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 23540627) is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is ZHLTYNSWSBTCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O3/c23-21(24,25)13-7-5-12(6-8-13)19(20(32)33)34-18-10-9-14(22(26,27)28)11-17(18)31-29-15-3-1-2-4-16(15)30-31/h1-11,19H,(H,32,33).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 481.35 g/mol, XLogP of 5.66, 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-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).