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

C19H10ClF4N3O2 — CID 15278947

IUPAC2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol
SMILESOc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C19H10ClF4N3O2/c20-12-7-10(19(22,23)24)8-13(21)18(12)29-11-5-6-14-16(9-11)27(26-25-14)15-3-1-2-4-17(15)28/h1-9,28H
InChIKeyCNXWAFGNLPWVNH-UHFFFAOYSA-N
MW423.75 g/mol
LogP5.73
Rot. Bonds3

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

2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol (PubChem CID 15278947) has the molecular formula C19H10ClF4N3O2 and a molecular weight of 423.75 g/mol. Its IUPAC name is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol.

Molecular Properties

Compound Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol
PubChem CID15278947
Molecular FormulaC19H10ClF4N3O2
Molecular Weight423.75 g/mol
Exact Mass423.04
IUPAC Name2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol
SMILESOc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C19H10ClF4N3O2/c20-12-7-10(19(22,23)24)8-13(21)18(12)29-11-5-6-14-16(9-11)27(26-25-14)15-3-1-2-4-17(15)28/h1-9,28H
InChIKeyCNXWAFGNLPWVNH-UHFFFAOYSA-N
XLogP5.73
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid
CID 21477764
Methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetate
CID 15766637
6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-ethylbenzotriazole
CID 76309202
methyl (2S)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
CID 76323789
Methyl 3-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
CID 76331022
6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-prop-2-ynylbenzotriazole
CID 76334601
Amino 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate
CID 76334602
6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-(2-methoxyphenyl)benzotriazole
CID 15278940
Methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
CID 15278943
Methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate
CID 15278951
Tert-butyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
CID 15278952
Methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
CID 15278953

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol?
The IUPAC name of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol (CID 15278947) is 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol.
What is the SMILES notation for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol?
The canonical SMILES for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol is Oc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol?
The InChIKey is CNXWAFGNLPWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N3O2/c20-12-7-10(19(22,23)24)8-13(21)18(12)29-11-5-6-14-16(9-11)27(26-25-14)15-3-1-2-4-17(15)28/h1-9,28H.
What are the key properties of 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol?
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol has a molecular weight of 423.75 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenol is sourced from PubChem (CID 15278947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).