2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane

C48H44Br2F6N6O6 — CID 160927080

IUPAC2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane
SMILESC.C.C.CC(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrF3N3O3.C22H15BrF3N3O3.3CH4/c1-2-32-22(31)21(14-7-10-16(24)11-8-14)33-20-12-9-15(23(25,26)27)13-19(20)30-28-17-5-3-4-6-18(17)29-30;1-21(20(30)31,13-6-9-15(23)10-7-13)32-19-11-8-14(22(24,25)26)12-18(19)29-27-16-4-2-3-5-17(16)28-29;;;/h3-13,21H,2H2,1H3;2-12H,1H3,(H,30,31);3*1H4
InChIKeySSTYYCHMAOXMBF-UHFFFAOYSA-N
MW1074.71 g/mol
LogP13.37
Rot. Bonds11

About 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane

2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane (PubChem CID 160927080) has the molecular formula C48H44Br2F6N6O6 and a molecular weight of 1074.71 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane
PubChem CID160927080
Molecular FormulaC48H44Br2F6N6O6
Molecular Weight1074.71 g/mol
Exact Mass1072.16
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane
SMILESC.C.C.CC(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrF3N3O3.C22H15BrF3N3O3.3CH4/c1-2-32-22(31)21(14-7-10-16(24)11-8-14)33-20-12-9-15(23(25,26)27)13-19(20)30-28-17-5-3-4-6-18(17)29-30;1-21(20(30)31,13-6-9-15(23)10-7-13)32-19-11-8-14(22(24,25)26)12-18(19)29-27-16-4-2-3-5-17(16)28-29;;;/h3-13,21H,2H2,1H3;2-12H,1H3,(H,30,31);3*1H4
InChIKeySSTYYCHMAOXMBF-UHFFFAOYSA-N
XLogP13.37
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.71
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane (CID 160927080) is 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane is C.C.C.CC(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane?
The InChIKey is SSTYYCHMAOXMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O3.C22H15BrF3N3O3.3CH4/c1-2-32-22(31)21(14-7-10-16(24)11-8-14)33-20-12-9-15(23(25,26)27)13-19(20)30-28-17-5-3-4-6-18(17)29-30;1-21(20(30)31,13-6-9-15(23)10-7-13)32-19-11-8-14(22(24,25)26)12-18(19)29-27-16-4-2-3-5-17(16)28-29;;;/h3-13,21H,2H2,1H3;2-12H,1H3,(H,30,31);3*1H4.
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane?
2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane has a molecular weight of 1074.71 g/mol, XLogP of 13.37, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane is sourced from PubChem (CID 160927080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).