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

C25H20ClF4N3O4 — CID 15278952

IUPACtert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C25H20ClF4N3O4/c1-24(2,3)37-22(34)13-35-21-7-5-4-6-19(21)33-20-12-15(8-9-18(20)31-32-33)36-23-16(26)10-14(11-17(23)27)25(28,29)30/h4-12H,13H2,1-3H3
InChIKeyMNOUFUKKOAFOBK-UHFFFAOYSA-N
MW537.90 g/mol
LogP6.74
Rot. Bonds6

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

tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate (PubChem CID 15278952) has the molecular formula C25H20ClF4N3O4 and a molecular weight of 537.90 g/mol. Its IUPAC name is tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
PubChem CID15278952
Molecular FormulaC25H20ClF4N3O4
Molecular Weight537.90 g/mol
Exact Mass537.11
IUPAC Nametert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C25H20ClF4N3O4/c1-24(2,3)37-22(34)13-35-21-7-5-4-6-19(21)33-20-12-15(8-9-18(20)31-32-33)36-23-16(26)10-14(11-17(23)27)25(28,29)30/h4-12H,13H2,1-3H3
InChIKeyMNOUFUKKOAFOBK-UHFFFAOYSA-N
XLogP6.74
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate (CID 15278952) is tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The InChIKey is MNOUFUKKOAFOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O4/c1-24(2,3)37-22(34)13-35-21-7-5-4-6-19(21)33-20-12-15(8-9-18(20)31-32-33)36-23-16(26)10-14(11-17(23)27)25(28,29)30/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate has a molecular weight of 537.90 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 15278952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).