(6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene

C95H88BBr2F18IN10O12 — CID 159217895

IUPAC(6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C(O)(Cn1cnnn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C1(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CO1.FC(F)(F)Oc1ccc(-c2ccc(Br)nc2)cc1.FC(F)(F)Oc1ccc(I)cc1.OB(O)c1ccc(Br)nc1
InChIInChI=1S/C19H20F3N5O2.C18H18F3NO2.C17H18F3NO2.C17H16F3NO2.C12H7BrF3NO.C7H4F3IO.C5H5BBrNO2/c1-17(2,3)18(28,11-27-12-24-25-26-27)16-9-6-14(10-23-16)13-4-7-15(8-5-13)29-19(20,21)22;1-16(2,3)17(11-23-17)15-9-6-13(10-22-15)12-4-7-14(8-5-12)24-18(19,20)21;2*1-16(2,3)15(22)14-9-6-12(10-21-14)11-4-7-13(8-5-11)23-17(18,19)20;13-11-6-3-9(7-17-11)8-1-4-10(5-2-8)18-12(14,15)16;8-7(9,10)12-6-3-1-5(11)2-4-6;7-5-2-1-4(3-8-5)6(9)10/h4-10,12,28H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10,15,22H,1-3H3;4-10H,1-3H3;1-7H;1-4H;1-3,9-10H
InChIKeyKRHRYXRJSZSWOJ-UHFFFAOYSA-N
MW2201.29 g/mol
LogP25.21
Rot. Bonds18

About (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene

(6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene (PubChem CID 159217895) has the molecular formula C95H88BBr2F18IN10O12 and a molecular weight of 2201.29 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene
PubChem CID159217895
Molecular FormulaC95H88BBr2F18IN10O12
Molecular Weight2201.29 g/mol
Exact Mass2198.38
IUPAC Name(6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene
SMILESCC(C)(C)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C(O)(Cn1cnnn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C1(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CO1.FC(F)(F)Oc1ccc(-c2ccc(Br)nc2)cc1.FC(F)(F)Oc1ccc(I)cc1.OB(O)c1ccc(Br)nc1
InChIInChI=1S/C19H20F3N5O2.C18H18F3NO2.C17H18F3NO2.C17H16F3NO2.C12H7BrF3NO.C7H4F3IO.C5H5BBrNO2/c1-17(2,3)18(28,11-27-12-24-25-26-27)16-9-6-14(10-23-16)13-4-7-15(8-5-13)29-19(20,21)22;1-16(2,3)17(11-23-17)15-9-6-13(10-22-15)12-4-7-14(8-5-12)24-18(19,20)21;2*1-16(2,3)15(22)14-9-6-12(10-21-14)11-4-7-13(8-5-11)23-17(18,19)20;13-11-6-3-9(7-17-11)8-1-4-10(5-2-8)18-12(14,15)16;8-7(9,10)12-6-3-1-5(11)2-4-6;7-5-2-1-4(3-8-5)6(9)10/h4-10,12,28H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10,15,22H,1-3H3;4-10H,1-3H3;1-7H;1-4H;1-3,9-10H
InChIKeyKRHRYXRJSZSWOJ-UHFFFAOYSA-N
XLogP25.21
TPSA286.84 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002201.29
LogP ≤ 525.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene with MolForge

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Launch Full Analysis

Related Compounds

6-Bromopyridin-3-ol;4-[(6-bromo-3-pyridinyl)oxy]benzonitrile;2,4-difluoro-1-iodobenzene;4-[[6-[2-(2,4-difluorophenyl)-2,2-difluoroacetyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile;ethyl 2-(2,4-difluorophenyl)-2,2-difluoroacetate;4-fluorobenzonitrile;methane
CID 157612138
(6-Bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene
CID 158028196
2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2,2-dimethyl-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;N-methoxy-N-methylpyrimidine-5-carboxamide;pyrimidin-5-yl-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanone
CID 158234113
6-Bromopyridin-3-ol;4-[(6-bromo-3-pyridinyl)oxy]benzonitrile;2,4-difluoro-1-iodobenzene;4-[[6-[2-(2,4-difluorophenyl)-2,2-difluoroacetyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[1-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propan-2-yl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-[(2,4-difluorophenyl)-difluoromethyl]oxiran-2-yl]-3-pyridinyl]oxy]benzonitrile;ethyl 2-(2,4-difluorophenyl)-2,2-difluoroacetate;4-fluorobenzonitrile
CID 160105309
2-Bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-[4-(trifluoromethoxy)phenyl]pyridine;1-(4-chloro-2-fluorophenyl)-3-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-(4-chloro-2-fluorophenyl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanone;5-[4-(trifluoromethoxy)phenyl]pyridine-2-carbaldehyde
CID 161401137

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene?
The IUPAC name of (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene (CID 159217895) is (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene.
What is the SMILES notation for (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene?
The canonical SMILES for (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene is CC(C)(C)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C(O)(Cn1cnnn1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.CC(C)(C)C1(c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)CO1.FC(F)(F)Oc1ccc(-c2ccc(Br)nc2)cc1.FC(F)(F)Oc1ccc(I)cc1.OB(O)c1ccc(Br)nc1.
What is the InChIKey of (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene?
The InChIKey is KRHRYXRJSZSWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2.C18H18F3NO2.C17H18F3NO2.C17H16F3NO2.C12H7BrF3NO.C7H4F3IO.C5H5BBrNO2/c1-17(2,3)18(28,11-27-12-24-25-26-27)16-9-6-14(10-23-16)13-4-7-15(8-5-13)29-19(20,21)22;1-16(2,3)17(11-23-17)15-9-6-13(10-22-15)12-4-7-14(8-5-12)24-18(19,20)21;2*1-16(2,3)15(22)14-9-6-12(10-21-14)11-4-7-13(8-5-11)23-17(18,19)20;13-11-6-3-9(7-17-11)8-1-4-10(5-2-8)18-12(14,15)16;8-7(9,10)12-6-3-1-5(11)2-4-6;7-5-2-1-4(3-8-5)6(9)10/h4-10,12,28H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10,15,22H,1-3H3;4-10H,1-3H3;1-7H;1-4H;1-3,9-10H.
What are the key properties of (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene?
(6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene has a molecular weight of 2201.29 g/mol, XLogP of 25.21, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)boronic acid;2-bromo-5-[4-(trifluoromethoxy)phenyl]pyridine;2-(2-tert-butyloxiran-2-yl)-5-[4-(trifluoromethoxy)phenyl]pyridine;3,3-dimethyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-ol;2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one;1-iodo-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159217895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).