6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole

C20H12ClF4N3O2 — CID 15278940

IUPAC6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole
SMILESCOc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C20H12ClF4N3O2/c1-29-18-5-3-2-4-16(18)28-17-10-12(6-7-15(17)26-27-28)30-19-13(21)8-11(9-14(19)22)20(23,24)25/h2-10H,1H3
InChIKeyACXNIMYWPSXBHX-UHFFFAOYSA-N
MW437.78 g/mol
LogP6.03
Rot. Bonds4

About 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole

6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole (PubChem CID 15278940) has the molecular formula C20H12ClF4N3O2 and a molecular weight of 437.78 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole.

Molecular Properties

Compound Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole
PubChem CID15278940
Molecular FormulaC20H12ClF4N3O2
Molecular Weight437.78 g/mol
Exact Mass437.06
IUPAC Name6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole
SMILESCOc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C20H12ClF4N3O2/c1-29-18-5-3-2-4-16(18)28-17-10-12(6-7-15(17)26-27-28)30-19-13(21)8-11(9-14(19)22)20(23,24)25/h2-10H,1H3
InChIKeyACXNIMYWPSXBHX-UHFFFAOYSA-N
XLogP6.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole?
The IUPAC name of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole (CID 15278940) is 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole.
What is the SMILES notation for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole?
The canonical SMILES for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole is COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole?
The InChIKey is ACXNIMYWPSXBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O2/c1-29-18-5-3-2-4-16(18)28-17-10-12(6-7-15(17)26-27-28)30-19-13(21)8-11(9-14(19)22)20(23,24)25/h2-10H,1H3.
What are the key properties of 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole?
6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole has a molecular weight of 437.78 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole is sourced from PubChem (CID 15278940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).