methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate

C17H13ClF3N3O3 — CID 54171441

IUPACmethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nnc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C17H13ClF3N3O3/c1-9(16(25)26-2)24-14-8-11(4-5-13(14)22-23-24)27-15-6-3-10(7-12(15)18)17(19,20)21/h3-9H,1-2H3
InChIKeyOVHYOQIMEVHFPV-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.63
Rot. Bonds4

About methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate

methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate (PubChem CID 54171441) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
PubChem CID54171441
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Namemethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nnc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C17H13ClF3N3O3/c1-9(16(25)26-2)24-14-8-11(4-5-13(14)22-23-24)27-15-6-3-10(7-12(15)18)17(19,20)21/h3-9H,1-2H3
InChIKeyOVHYOQIMEVHFPV-UHFFFAOYSA-N
XLogP4.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
The IUPAC name of methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate (CID 54171441) is methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate is COC(=O)C(C)n1nnc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
The InChIKey is OVHYOQIMEVHFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c1-9(16(25)26-2)24-14-8-11(4-5-13(14)22-23-24)27-15-6-3-10(7-12(15)18)17(19,20)21/h3-9H,1-2H3.
What are the key properties of methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate?
methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate has a molecular weight of 399.76 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate is sourced from PubChem (CID 54171441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).