4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole

C55H49Br2F13N8O2Si — CID 158383652

IUPAC4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(F)c(C(F)F)c2)cn1.Cn1ccc(Cn2cc(-c3ccc(F)c(C(F)F)c3)cn2)n1.Fc1ccc(-c2cn[nH]c2)cc1C(F)F.Fc1ccc(Br)cc1C(F)F.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C16H21F3N2OSi.C15H13F3N4.C10H7F3N2.C7H4BrF3.C7H4BrFO/c1-23(2,3)7-6-22-11-21-10-13(9-20-21)12-4-5-15(17)14(8-12)16(18)19;1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-14(16)13(6-10)15(17)18;11-9-2-1-6(3-8(9)10(12)13)7-4-14-15-5-7;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(9)5(3-6)4-10/h4-5,8-10,16H,6-7,11H2,1-3H3;2-8,15H,9H2,1H3;1-5,10H,(H,14,15);1-3,7H;1-4H
InChIKeyGWCIVNRQJKWYCZ-UHFFFAOYSA-N
MW1288.92 g/mol
LogP17.43
Rot. Bonds15

About 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole

4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 158383652) has the molecular formula C55H49Br2F13N8O2Si and a molecular weight of 1288.92 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID158383652
Molecular FormulaC55H49Br2F13N8O2Si
Molecular Weight1288.92 g/mol
Exact Mass1286.19
IUPAC Name4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(F)c(C(F)F)c2)cn1.Cn1ccc(Cn2cc(-c3ccc(F)c(C(F)F)c3)cn2)n1.Fc1ccc(-c2cn[nH]c2)cc1C(F)F.Fc1ccc(Br)cc1C(F)F.O=Cc1cc(Br)ccc1F
InChIInChI=1S/C16H21F3N2OSi.C15H13F3N4.C10H7F3N2.C7H4BrF3.C7H4BrFO/c1-23(2,3)7-6-22-11-21-10-13(9-20-21)12-4-5-15(17)14(8-12)16(18)19;1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-14(16)13(6-10)15(17)18;11-9-2-1-6(3-8(9)10(12)13)7-4-14-15-5-7;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(9)5(3-6)4-10/h4-5,8-10,16H,6-7,11H2,1-3H3;2-8,15H,9H2,1H3;1-5,10H,(H,14,15);1-3,7H;1-4H
InChIKeyGWCIVNRQJKWYCZ-UHFFFAOYSA-N
XLogP17.43
TPSA108.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.92
LogP ≤ 517.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
4-bromo-2-(1,1-difluoroethyl)-1-fluorobenzene;1-(5-bromo-2-fluorophenyl)ethanone;4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 158286042
1-bromo-4-(trifluoromethyl)benzene;1-methyl-3-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]pyrazole;4-[4-(trifluoromethyl)phenyl]-1H-pyrazole;trimethyl-[2-[[4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methoxy]ethyl]silane
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
CID 157708590
1-bromo-3-cyclopropylbenzene;4-(3-cyclopropylphenyl)-1H-pyrazole;2-[[4-(3-cyclopropylphenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane;4-(3-cyclopropylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 157866092
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
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
1-(3-bromo-4-fluorophenyl)ethanone;5-(3-bromo-4-fluorophenyl)-1-methylpyrazole;3-(3-bromo-4-fluorophenyl)-3-oxopropanal;5-(3-bromo-4-fluorophenyl)-1H-pyrazole;1-[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]piperazine
CID 161402093
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
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;1-methylindazole-5-carbaldehyde
CID 162031099

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole (CID 158383652) is 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole is C[Si](C)(C)CCOCn1cc(-c2ccc(F)c(C(F)F)c2)cn1.Cn1ccc(Cn2cc(-c3ccc(F)c(C(F)F)c3)cn2)n1.Fc1ccc(-c2cn[nH]c2)cc1C(F)F.Fc1ccc(Br)cc1C(F)F.O=Cc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is GWCIVNRQJKWYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2OSi.C15H13F3N4.C10H7F3N2.C7H4BrF3.C7H4BrFO/c1-23(2,3)7-6-22-11-21-10-13(9-20-21)12-4-5-15(17)14(8-12)16(18)19;1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-14(16)13(6-10)15(17)18;11-9-2-1-6(3-8(9)10(12)13)7-4-14-15-5-7;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(9)5(3-6)4-10/h4-5,8-10,16H,6-7,11H2,1-3H3;2-8,15H,9H2,1H3;1-5,10H,(H,14,15);1-3,7H;1-4H.
What are the key properties of 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 1288.92 g/mol, XLogP of 17.43, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethyl)-1-fluorobenzene;5-bromo-2-fluorobenzaldehyde;4-[3-(difluoromethyl)-4-fluorophenyl]-1H-pyrazole;2-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane;3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 158383652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).