ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate

C18H12F7N3O3 — CID 54225106

IUPACethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nnc2ccc(Oc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc21
InChIInChI=1S/C18H12F7N3O3/c1-3-30-17(29)7(2)28-10-6-8(4-5-9(10)26-27-28)31-16-14(21)12(19)11(18(23,24)25)13(20)15(16)22/h4-7H,3H2,1-2H3
InChIKeyQFHMYRJUMASRCK-UHFFFAOYSA-N
MW451.30 g/mol
LogP4.92
Rot. Bonds5

About ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate

ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate (PubChem CID 54225106) has the molecular formula C18H12F7N3O3 and a molecular weight of 451.30 g/mol. Its IUPAC name is ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
PubChem CID54225106
Molecular FormulaC18H12F7N3O3
Molecular Weight451.30 g/mol
Exact Mass451.08
IUPAC Nameethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1nnc2ccc(Oc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc21
InChIInChI=1S/C18H12F7N3O3/c1-3-30-17(29)7(2)28-10-6-8(4-5-9(10)26-27-28)31-16-14(21)12(19)11(18(23,24)25)13(20)15(16)22/h4-7H,3H2,1-2H3
InChIKeyQFHMYRJUMASRCK-UHFFFAOYSA-N
XLogP4.92
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate (CID 54225106) is ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate is CCOC(=O)C(C)n1nnc2ccc(Oc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc21.
What is the InChIKey of ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
The InChIKey is QFHMYRJUMASRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7N3O3/c1-3-30-17(29)7(2)28-10-6-8(4-5-9(10)26-27-28)31-16-14(21)12(19)11(18(23,24)25)13(20)15(16)22/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate has a molecular weight of 451.30 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate is sourced from PubChem (CID 54225106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).