(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

C76H68BBr2F15IN5O10 — CID 158028196

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;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)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/C18H18F3NO2.C17H18F3NO2.C17H16F3NO2.C12H7BrF3NO.C7H4F3IO.C5H5BBrNO2/c1-16(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/h4-10H,11H2,1-3H3;4-10,15,22H,1-3H3;4-10H,1-3H3;1-7H;1-4H;1-3,9-10H
InChIKeyFGVXPUZEFHQSKJ-UHFFFAOYSA-N
MW1793.90 g/mol
LogP21.64
Rot. Bonds13

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;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;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 158028196) has the molecular formula C76H68BBr2F15IN5O10 and a molecular weight of 1793.90 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;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;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 CID158028196
Molecular FormulaC76H68BBr2F15IN5O10
Molecular Weight1793.90 g/mol
Exact Mass1791.22
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;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)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/C18H18F3NO2.C17H18F3NO2.C17H16F3NO2.C12H7BrF3NO.C7H4F3IO.C5H5BBrNO2/c1-16(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/h4-10H,11H2,1-3H3;4-10,15,22H,1-3H3;4-10H,1-3H3;1-7H;1-4H;1-3,9-10H
InChIKeyFGVXPUZEFHQSKJ-UHFFFAOYSA-N
XLogP21.64
TPSA200.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001793.90
LogP ≤ 521.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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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;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;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) 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;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;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;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)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;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 FGVXPUZEFHQSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2.C17H18F3NO2.C17H16F3NO2.C12H7BrF3NO.C7H4F3IO.C5H5BBrNO2/c1-16(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/h4-10H,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;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;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 1793.90 g/mol, XLogP of 21.64, 13 rotatable bonds, 3 hydrogen bond donors, and 15 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;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 158028196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).