tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid

C42H40BBrF14O10 — CID 165051756

IUPACtert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid
SMILESCB(O)O.Cc1c(Oc2ccc(C(F)(F)F)c(Br)c2C(=O)OC(C)(C)C)ccc(OC(F)(F)F)c1F.Cc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H19F7O4.C20H16BrF7O4.CH5BO2/c1-10-12(20(23,24)25)6-7-14(16(10)18(29)32-19(3,4)5)30-13-8-9-15(17(22)11(13)2)31-21(26,27)28;1-9-11(7-8-13(16(9)22)31-20(26,27)28)30-12-6-5-10(19(23,24)25)15(21)14(12)17(29)32-18(2,3)4;1-2(3)4/h6-9H,1-5H3;5-8H,1-4H3;3-4H,1H3
InChIKeyPTRTVRSAUYUABJ-UHFFFAOYSA-N
MW1061.46 g/mol
LogP13.76
Rot. Bonds8

About tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid

tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid (PubChem CID 165051756) has the molecular formula C42H40BBrF14O10 and a molecular weight of 1061.46 g/mol. Its IUPAC name is tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid.

Molecular Properties

Compound Nametert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid
PubChem CID165051756
Molecular FormulaC42H40BBrF14O10
Molecular Weight1061.46 g/mol
Exact Mass1060.17
IUPAC Nametert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid
SMILESCB(O)O.Cc1c(Oc2ccc(C(F)(F)F)c(Br)c2C(=O)OC(C)(C)C)ccc(OC(F)(F)F)c1F.Cc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C21H19F7O4.C20H16BrF7O4.CH5BO2/c1-10-12(20(23,24)25)6-7-14(16(10)18(29)32-19(3,4)5)30-13-8-9-15(17(22)11(13)2)31-21(26,27)28;1-9-11(7-8-13(16(9)22)31-20(26,27)28)30-12-6-5-10(19(23,24)25)15(21)14(12)17(29)32-18(2,3)4;1-2(3)4/h6-9H,1-5H3;5-8H,1-4H3;3-4H,1H3
InChIKeyPTRTVRSAUYUABJ-UHFFFAOYSA-N
XLogP13.76
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.46
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid with MolForge

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Related Compounds

tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784
tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154645445
methyl 4-[[6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridin-1-ium-2-carboxylate
CID 167370817
tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
CID 167735414
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 169249301
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577
4-[[2-bromo-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 154645325
tert-butyl 3-bromo-2-(methoxymethoxy)-6-(trifluoromethyl)benzoate
CID 178140913
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid?
The IUPAC name of tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid (CID 165051756) is tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid.
What is the SMILES notation for tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid?
The canonical SMILES for tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid is CB(O)O.Cc1c(Oc2ccc(C(F)(F)F)c(Br)c2C(=O)OC(C)(C)C)ccc(OC(F)(F)F)c1F.Cc1c(Oc2ccc(C(F)(F)F)c(C)c2C(=O)OC(C)(C)C)ccc(OC(F)(F)F)c1F.
What is the InChIKey of tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid?
The InChIKey is PTRTVRSAUYUABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O4.C20H16BrF7O4.CH5BO2/c1-10-12(20(23,24)25)6-7-14(16(10)18(29)32-19(3,4)5)30-13-8-9-15(17(22)11(13)2)31-21(26,27)28;1-9-11(7-8-13(16(9)22)31-20(26,27)28)30-12-6-5-10(19(23,24)25)15(21)14(12)17(29)32-18(2,3)4;1-2(3)4/h6-9H,1-5H3;5-8H,1-4H3;3-4H,1H3.
What are the key properties of tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid?
tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid has a molecular weight of 1061.46 g/mol, XLogP of 13.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoate;tert-butyl 6-[3-fluoro-2-methyl-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoate;methylboronic acid is sourced from PubChem (CID 165051756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).