4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane

C42H52B3Br2Cl3F9IO9 — CID 161286894

IUPAC4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(OCC(F)(F)F)c(Cl)c2)OC1(C)C.FC(F)(F)CI.FC(F)(F)COc1ccc(Br)cc1Cl.Oc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BClF3O3.C12H24B2O4.C8H5BrClF3O.C6H4BrClO.C2H2F3I/c1-12(2)13(3,4)22-15(21-12)9-5-6-11(10(16)7-9)20-8-14(17,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-1-2-7(6(10)3-5)14-4-8(11,12)13;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6/h5-7H,8H2,1-4H3;1-8H3;1-3H,4H2;1-3,9H;1H2
InChIKeyVFVLBZKLDOKOFQ-UHFFFAOYSA-N
MW1297.36 g/mol
LogP14.66
Rot. Bonds6

About 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane

4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane (PubChem CID 161286894) has the molecular formula C42H52B3Br2Cl3F9IO9 and a molecular weight of 1297.36 g/mol. Its IUPAC name is 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane.

Molecular Properties

Compound Name4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
PubChem CID161286894
Molecular FormulaC42H52B3Br2Cl3F9IO9
Molecular Weight1297.36 g/mol
Exact Mass1294.02
IUPAC Name4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(OCC(F)(F)F)c(Cl)c2)OC1(C)C.FC(F)(F)CI.FC(F)(F)COc1ccc(Br)cc1Cl.Oc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BClF3O3.C12H24B2O4.C8H5BrClF3O.C6H4BrClO.C2H2F3I/c1-12(2)13(3,4)22-15(21-12)9-5-6-11(10(16)7-9)20-8-14(17,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-1-2-7(6(10)3-5)14-4-8(11,12)13;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6/h5-7H,8H2,1-4H3;1-8H3;1-3H,4H2;1-3,9H;1H2
InChIKeyVFVLBZKLDOKOFQ-UHFFFAOYSA-N
XLogP14.66
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001297.36
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane with MolForge

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Related Compounds

1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 159199015
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 75486166
(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate
CID 175083798
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
4-bromo-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158597762
methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160517787
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4-bromo-2-chloro-1-(2,2-dimethylbutoxy)benzene
CID 126752545
4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 131422275
N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753077
4-bromo-2-chloro-1-(trifluoromethoxy)benzene;5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylic acid;2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 5-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2H-triazole-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161336013

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane?
The IUPAC name of 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane (CID 161286894) is 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane.
What is the SMILES notation for 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane?
The canonical SMILES for 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(OCC(F)(F)F)c(Cl)c2)OC1(C)C.FC(F)(F)CI.FC(F)(F)COc1ccc(Br)cc1Cl.Oc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane?
The InChIKey is VFVLBZKLDOKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClF3O3.C12H24B2O4.C8H5BrClF3O.C6H4BrClO.C2H2F3I/c1-12(2)13(3,4)22-15(21-12)9-5-6-11(10(16)7-9)20-8-14(17,18)19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-1-2-7(6(10)3-5)14-4-8(11,12)13;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6/h5-7H,8H2,1-4H3;1-8H3;1-3H,4H2;1-3,9H;1H2.
What are the key properties of 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane?
4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane has a molecular weight of 1297.36 g/mol, XLogP of 14.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane is sourced from PubChem (CID 161286894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).