(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol

C30H28BBrF6O6 — CID 158587134

IUPAC(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol
SMILESCOc1cccc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c1.COc1cccc(B(O)O)c1.O[C@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H13F3O2.C8H6BrF3O.C7H9BO3/c1-20-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(19)15(16,17)18;9-6-3-1-5(2-4-6)7(13)8(10,11)12;1-11-7-4-2-3-6(5-7)8(9)10/h2-9,14,19H,1H3;1-4,7,13H;2-5,9-10H,1H3/t14-;7-;/m11./s1
InChIKeyHTYULVMRAWCYKE-UVQCLHBPSA-N
MW689.25 g/mol
LogP6.38
Rot. Bonds6

About (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol

(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol (PubChem CID 158587134) has the molecular formula C30H28BBrF6O6 and a molecular weight of 689.25 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol
PubChem CID158587134
Molecular FormulaC30H28BBrF6O6
Molecular Weight689.25 g/mol
Exact Mass688.11
IUPAC Name(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol
SMILESCOc1cccc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c1.COc1cccc(B(O)O)c1.O[C@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H13F3O2.C8H6BrF3O.C7H9BO3/c1-20-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(19)15(16,17)18;9-6-3-1-5(2-4-6)7(13)8(10,11)12;1-11-7-4-2-3-6(5-7)8(9)10/h2-9,14,19H,1H3;1-4,7,13H;2-5,9-10H,1H3/t14-;7-;/m11./s1
InChIKeyHTYULVMRAWCYKE-UVQCLHBPSA-N
XLogP6.38
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol with MolForge

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Related Compounds

[3-(3-methoxyphenyl)phenyl]boronic acid
CID 23005394
(3-methoxyphenyl)boronic acid
CID 2734370
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid
CID 159439772
bis(3-methoxyphenyl)borinic acid
CID 153354662
anisole;1-bromo-4-(4-bromophenyl)benzene
CID 159969810
1-methoxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzene
CID 57101918
1-bromo-3-(3-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 171367488
1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 154304845

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol?
The IUPAC name of (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol (CID 158587134) is (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol?
The canonical SMILES for (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol is COc1cccc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c1.COc1cccc(B(O)O)c1.O[C@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol?
The InChIKey is HTYULVMRAWCYKE-UVQCLHBPSA-N. The full InChI is InChI=1S/C15H13F3O2.C8H6BrF3O.C7H9BO3/c1-20-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(19)15(16,17)18;9-6-3-1-5(2-4-6)7(13)8(10,11)12;1-11-7-4-2-3-6(5-7)8(9)10/h2-9,14,19H,1H3;1-4,7,13H;2-5,9-10H,1H3/t14-;7-;/m11./s1.
What are the key properties of (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol?
(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol has a molecular weight of 689.25 g/mol, XLogP of 6.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol is sourced from PubChem (CID 158587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).