4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C49H43BrCl4F12N8OSi — CID 159796814

IUPAC4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)cn1.Cc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.FC(F)(F)c1cc(-c2cn[nH]c2)ccc1Cl.FC(F)(F)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H14ClF3N4.C16H20ClF3N2OSi.C10H6ClF3N2.C7H3BrClF3/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20;1-24(2,3)7-6-23-11-22-10-13(9-21-22)12-4-5-15(17)14(8-12)16(18,19)20;11-9-2-1-6(7-4-15-16-5-7)3-8(9)10(12,13)14;8-4-1-2-6(9)5(3-4)7(10,11)12/h3-8H,9H2,1-2H3;4-5,8-10H,6-7,11H2,1-3H3;1-5H,(H,15,16);1-3H
InChIKeyNJGVSXYBXIPNSX-UHFFFAOYSA-N
MW1237.72 g/mol
LogP17.72
Rot. Bonds10

About 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 159796814) has the molecular formula C49H43BrCl4F12N8OSi and a molecular weight of 1237.72 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID159796814
Molecular FormulaC49H43BrCl4F12N8OSi
Molecular Weight1237.72 g/mol
Exact Mass1234.11
IUPAC Name4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)cn1.Cc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.FC(F)(F)c1cc(-c2cn[nH]c2)ccc1Cl.FC(F)(F)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H14ClF3N4.C16H20ClF3N2OSi.C10H6ClF3N2.C7H3BrClF3/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20;1-24(2,3)7-6-23-11-22-10-13(9-21-22)12-4-5-15(17)14(8-12)16(18,19)20;11-9-2-1-6(7-4-15-16-5-7)3-8(9)10(12,13)14;8-4-1-2-6(9)5(3-4)7(10,11)12/h3-8H,9H2,1-2H3;4-5,8-10H,6-7,11H2,1-3H3;1-5H,(H,15,16);1-3H
InChIKeyNJGVSXYBXIPNSX-UHFFFAOYSA-N
XLogP17.72
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.72
LogP ≤ 517.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(trifluoromethyl)benzene;1,3-dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pyrazole;4-[3-(trifluoromethyl)phenyl]-1H-pyrazole;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
CID 157565544
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CID 159430672
4-bromo-2-fluoro-1-methylbenzene;4-(3-fluoro-4-methylphenyl)-1H-pyrazole;2-[[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
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CID 157866092
4-bromo-1-chloro-2-fluorobenzene;4-(4-chloro-3-fluorophenyl)-1H-pyrazole;2-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-(4-chloro-3-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
CID 158188393
1-bromo-3-methylbenzene;4-(3-methylphenyl)-1H-pyrazole;4-(3-methylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
CID 158393271
1-bromo-2,4-dichlorobenzene;4-(2,4-dichlorophenyl)-1H-pyrazole;2-[[4-(2,4-dichlorophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(2,4-dichlorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 158999945
4-bromo-1-fluoro-2-methylbenzene;4-(4-fluoro-3-methylphenyl)-1H-pyrazole;2-[[4-(4-fluoro-3-methylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(4-fluoro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 159725410
4-bromo-2-chloro-1-fluorobenzene;4-(3-chloro-4-fluorophenyl)-1H-pyrazole;2-[[4-(3-chloro-4-fluorophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-(3-chloro-4-fluorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
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4-bromo-1-chloro-2-methylbenzene;4-(4-chloro-3-methylphenyl)-1H-pyrazole;2-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 160863162
4-bromo-1,2-dichlorobenzene;4-(3,4-dichlorophenyl)-1H-pyrazole;2-[[4-(3,4-dichlorophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-(3,4-dichlorophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
CID 161480314
5-bromo-2-chlorobenzaldehyde;4-bromo-1-chloro-2-(difluoromethyl)benzene;4-[4-chloro-3-(difluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 161892828

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 159796814) is 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is C[Si](C)(C)CCOCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)cn1.Cc1cc(Cn2cc(-c3ccc(Cl)c(C(F)(F)F)c3)cn2)n(C)n1.FC(F)(F)c1cc(-c2cn[nH]c2)ccc1Cl.FC(F)(F)c1cc(Br)ccc1Cl.
What is the InChIKey of 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is NJGVSXYBXIPNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4.C16H20ClF3N2OSi.C10H6ClF3N2.C7H3BrClF3/c1-10-5-13(23(2)22-10)9-24-8-12(7-21-24)11-3-4-15(17)14(6-11)16(18,19)20;1-24(2,3)7-6-23-11-22-10-13(9-21-22)12-4-5-15(17)14(8-12)16(18,19)20;11-9-2-1-6(7-4-15-16-5-7)3-8(9)10(12,13)14;8-4-1-2-6(9)5(3-4)7(10,11)12/h3-8H,9H2,1-2H3;4-5,8-10H,6-7,11H2,1-3H3;1-5H,(H,15,16);1-3H.
What are the key properties of 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 1237.72 g/mol, XLogP of 17.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-(trifluoromethyl)benzene;4-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 159796814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).