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

C59H57Br2F13N8O2Si — CID 158286042

IUPAC4-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
SMILESCC(=O)c1cc(Br)ccc1F.CC(F)(F)c1cc(-c2cn[nH]c2)ccc1F.CC(F)(F)c1cc(-c2cnn(COCC[Si](C)(C)C)c2)ccc1F.CC(F)(F)c1cc(-c2cnn(Cc3ccn[nH]3)c2)ccc1F.CC(F)(F)c1cc(Br)ccc1F
InChIInChI=1S/C17H23F3N2OSi.C15H13F3N4.C11H9F3N2.C8H6BrF3.C8H6BrFO/c1-17(19,20)15-9-13(5-6-16(15)18)14-10-21-22(11-14)12-23-7-8-24(2,3)4;1-15(17,18)13-6-10(2-3-14(13)16)11-7-20-22(8-11)9-12-4-5-19-21-12;1-11(13,14)9-4-7(2-3-10(9)12)8-5-15-16-6-8;1-8(11,12)6-4-5(9)2-3-7(6)10;1-5(11)7-4-6(9)2-3-8(7)10/h5-6,9-11H,7-8,12H2,1-4H3;2-8H,9H2,1H3,(H,19,21);2-6H,1H3,(H,15,16);2-4H,1H3;2-4H,1H3
InChIKeyGKUIOZKZUXWADY-UHFFFAOYSA-N
MW1345.03 g/mol
LogP18.50
Rot. Bonds15

About 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

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 (PubChem CID 158286042) has the molecular formula C59H57Br2F13N8O2Si and a molecular weight of 1345.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158286042
Molecular FormulaC59H57Br2F13N8O2Si
Molecular Weight1345.03 g/mol
Exact Mass1342.25
IUPAC Name4-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
SMILESCC(=O)c1cc(Br)ccc1F.CC(F)(F)c1cc(-c2cn[nH]c2)ccc1F.CC(F)(F)c1cc(-c2cnn(COCC[Si](C)(C)C)c2)ccc1F.CC(F)(F)c1cc(-c2cnn(Cc3ccn[nH]3)c2)ccc1F.CC(F)(F)c1cc(Br)ccc1F
InChIInChI=1S/C17H23F3N2OSi.C15H13F3N4.C11H9F3N2.C8H6BrF3.C8H6BrFO/c1-17(19,20)15-9-13(5-6-16(15)18)14-10-21-22(11-14)12-23-7-8-24(2,3)4;1-15(17,18)13-6-10(2-3-14(13)16)11-7-20-22(8-11)9-12-4-5-19-21-12;1-11(13,14)9-4-7(2-3-10(9)12)8-5-15-16-6-8;1-8(11,12)6-4-5(9)2-3-7(6)10;1-5(11)7-4-6(9)2-3-8(7)10/h5-6,9-11H,7-8,12H2,1-4H3;2-8H,9H2,1H3,(H,19,21);2-6H,1H3,(H,15,16);2-4H,1H3;2-4H,1H3
InChIKeyGKUIOZKZUXWADY-UHFFFAOYSA-N
XLogP18.50
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.03
LogP ≤ 518.50
H-Bond Donors ≤ 52
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc(Br)ccc1F.CC(F)(F)c1cc(-c2cn[nH]c2)ccc1F.CC(F)(F)c1cc(-c2cnn(COCC[Si](C)(C)C)c2)ccc1F.CC(F)(F)c1cc(-c2cnn(Cc3ccn[nH]3)c2)ccc1F.CC(F)(F)c1cc(Br)ccc1F.
What is the InChIKey of 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?
The InChIKey is GKUIOZKZUXWADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2OSi.C15H13F3N4.C11H9F3N2.C8H6BrF3.C8H6BrFO/c1-17(19,20)15-9-13(5-6-16(15)18)14-10-21-22(11-14)12-23-7-8-24(2,3)4;1-15(17,18)13-6-10(2-3-14(13)16)11-7-20-22(8-11)9-12-4-5-19-21-12;1-11(13,14)9-4-7(2-3-10(9)12)8-5-15-16-6-8;1-8(11,12)6-4-5(9)2-3-7(6)10;1-5(11)7-4-6(9)2-3-8(7)10/h5-6,9-11H,7-8,12H2,1-4H3;2-8H,9H2,1H3,(H,19,21);2-6H,1H3,(H,15,16);2-4H,1H3;2-4H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1345.03 g/mol, XLogP of 18.50, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158286042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).