2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol

C53H56BBrF8N2O6 — CID 160832967

IUPAC2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(-c2cccnc2)c1)C(F)(F)F.COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Br)c1)C(F)(F)F.c1cncc(B2OCCCO2)c1
InChIInChI=1S/C25H25F4NO2.C20H21BrF4O2.C8H10BNO2/c1-23(2,21-13-20(26)9-10-22(21)32-3)16-24(31,25(27,28)29)14-17-6-4-7-18(12-17)19-8-5-11-30-15-19;1-18(2,16-10-15(22)7-8-17(16)27-3)12-19(26,20(23,24)25)11-13-5-4-6-14(21)9-13;1-3-8(7-10-4-1)9-11-5-2-6-12-9/h4-13,15,31H,14,16H2,1-3H3;4-10,26H,11-12H2,1-3H3;1,3-4,7H,2,5-6H2
InChIKeySHARLYIYINFLOH-UHFFFAOYSA-N
MW1059.74 g/mol
LogP12.11
Rot. Bonds14

About 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol

2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol (PubChem CID 160832967) has the molecular formula C53H56BBrF8N2O6 and a molecular weight of 1059.74 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol
PubChem CID160832967
Molecular FormulaC53H56BBrF8N2O6
Molecular Weight1059.74 g/mol
Exact Mass1058.33
IUPAC Name2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(-c2cccnc2)c1)C(F)(F)F.COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Br)c1)C(F)(F)F.c1cncc(B2OCCCO2)c1
InChIInChI=1S/C25H25F4NO2.C20H21BrF4O2.C8H10BNO2/c1-23(2,21-13-20(26)9-10-22(21)32-3)16-24(31,25(27,28)29)14-17-6-4-7-18(12-17)19-8-5-11-30-15-19;1-18(2,16-10-15(22)7-8-17(16)27-3)12-19(26,20(23,24)25)11-13-5-4-6-14(21)9-13;1-3-8(7-10-4-1)9-11-5-2-6-12-9/h4-13,15,31H,14,16H2,1-3H3;4-10,26H,11-12H2,1-3H3;1,3-4,7H,2,5-6H2
InChIKeySHARLYIYINFLOH-UHFFFAOYSA-N
XLogP12.11
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.74
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol (CID 160832967) is 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(-c2cccnc2)c1)C(F)(F)F.COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(Br)c1)C(F)(F)F.c1cncc(B2OCCCO2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol?
The InChIKey is SHARLYIYINFLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4NO2.C20H21BrF4O2.C8H10BNO2/c1-23(2,21-13-20(26)9-10-22(21)32-3)16-24(31,25(27,28)29)14-17-6-4-7-18(12-17)19-8-5-11-30-15-19;1-18(2,16-10-15(22)7-8-17(16)27-3)12-19(26,20(23,24)25)11-13-5-4-6-14(21)9-13;1-3-8(7-10-4-1)9-11-5-2-6-12-9/h4-13,15,31H,14,16H2,1-3H3;4-10,26H,11-12H2,1-3H3;1,3-4,7H,2,5-6H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol?
2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol has a molecular weight of 1059.74 g/mol, XLogP of 12.11, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;3-(1,3,2-dioxaborinan-2-yl)pyridine;1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(3-pyridin-3-ylphenyl)methyl]pentan-2-ol is sourced from PubChem (CID 160832967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).