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

C16H10ClF4N3O3 — CID 15766637

IUPACmethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate
SMILESCOC(=O)Cn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H10ClF4N3O3/c1-26-14(25)7-24-13-6-9(2-3-12(13)22-23-24)27-15-10(17)4-8(5-11(15)18)16(19,20)21/h2-6H,7H2,1H3
InChIKeyKIIJBOIOIRVPKE-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.21
Rot. Bonds4

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

methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate (PubChem CID 15766637) has the molecular formula C16H10ClF4N3O3 and a molecular weight of 403.72 g/mol. Its IUPAC name is methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate
PubChem CID15766637
Molecular FormulaC16H10ClF4N3O3
Molecular Weight403.72 g/mol
Exact Mass403.03
IUPAC Namemethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate
SMILESCOC(=O)Cn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C16H10ClF4N3O3/c1-26-14(25)7-24-13-6-9(2-3-12(13)22-23-24)27-15-10(17)4-8(5-11(15)18)16(19,20)21/h2-6H,7H2,1H3
InChIKeyKIIJBOIOIRVPKE-UHFFFAOYSA-N
XLogP4.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.21
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-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate?
The IUPAC name of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate (CID 15766637) is methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate is COC(=O)Cn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate?
The InChIKey is KIIJBOIOIRVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O3/c1-26-14(25)7-24-13-6-9(2-3-12(13)22-23-24)27-15-10(17)4-8(5-11(15)18)16(19,20)21/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate?
methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate has a molecular weight of 403.72 g/mol, XLogP of 4.21, 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-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate is sourced from PubChem (CID 15766637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).