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

C22H15BrF3N3O3 — CID 23540625

IUPAC2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid
SMILESCC(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O3/c1-21(20(30)31,13-6-9-15(23)10-7-13)32-19-11-8-14(22(24,25)26)12-18(19)29-27-16-4-2-3-5-17(16)28-29/h2-12H,1H3,(H,30,31)
InChIKeyMDORHNSCSYYABK-UHFFFAOYSA-N
MW506.28 g/mol
LogP5.58
Rot. Bonds5

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

2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid (PubChem CID 23540625) has the molecular formula C22H15BrF3N3O3 and a molecular weight of 506.28 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid
PubChem CID23540625
Molecular FormulaC22H15BrF3N3O3
Molecular Weight506.28 g/mol
Exact Mass505.02
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid
SMILESCC(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrF3N3O3/c1-21(20(30)31,13-6-9-15(23)10-7-13)32-19-11-8-14(22(24,25)26)12-18(19)29-27-16-4-2-3-5-17(16)28-29/h2-12H,1H3,(H,30,31)
InChIKeyMDORHNSCSYYABK-UHFFFAOYSA-N
XLogP5.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.28
LogP ≤ 55.58
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-bromophenyl)propanoic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid (CID 23540625) is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid is CC(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid?
The InChIKey is MDORHNSCSYYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3N3O3/c1-21(20(30)31,13-6-9-15(23)10-7-13)32-19-11-8-14(22(24,25)26)12-18(19)29-27-16-4-2-3-5-17(16)28-29/h2-12H,1H3,(H,30,31).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid?
2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid has a molecular weight of 506.28 g/mol, XLogP of 5.58, 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-bromophenyl)propanoic acid is sourced from PubChem (CID 23540625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).