2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid

C16H10ClF4N3O3 — CID 21477764

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H10ClF4N3O3/c1-7(15(25)26)24-13-6-9(2-3-12(13)22-23-24)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H,25,26)
InChIKeyAJYZRJDKVYARPT-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.68
Rot. Bonds4

About 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid (PubChem CID 21477764) has the molecular formula C16H10ClF4N3O3 and a molecular weight of 403.72 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid
PubChem CID21477764
Molecular FormulaC16H10ClF4N3O3
Molecular Weight403.72 g/mol
Exact Mass403.03
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H10ClF4N3O3/c1-7(15(25)26)24-13-6-9(2-3-12(13)22-23-24)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H,25,26)
InChIKeyAJYZRJDKVYARPT-UHFFFAOYSA-N
XLogP4.68
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid (CID 21477764) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid is CC(C(=O)O)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid?
The InChIKey is AJYZRJDKVYARPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O3/c1-7(15(25)26)24-13-6-9(2-3-12(13)22-23-24)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H,25,26).
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid has a molecular weight of 403.72 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid is sourced from PubChem (CID 21477764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).