5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile

C18H14BrF3N2SSi — CID 177318822

IUPAC5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile
SMILESC[Si](C)(C)C#Cc1c(N)c(F)c(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C18H14BrF3N2SSi/c1-26(2,3)7-6-12-14(19)18(16(22)15(21)17(12)24)25-11-4-5-13(20)10(8-11)9-23/h4-5,8H,24H2,1-3H3
InChIKeyKKJIUSAMOOZSIB-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.70
Rot. Bonds2

About 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile

5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile (PubChem CID 177318822) has the molecular formula C18H14BrF3N2SSi and a molecular weight of 455.38 g/mol. Its IUPAC name is 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile
PubChem CID177318822
Molecular FormulaC18H14BrF3N2SSi
Molecular Weight455.38 g/mol
Exact Mass453.98
IUPAC Name5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile
SMILESC[Si](C)(C)C#Cc1c(N)c(F)c(F)c(Sc2ccc(F)c(C#N)c2)c1Br
InChIInChI=1S/C18H14BrF3N2SSi/c1-26(2,3)7-6-12-14(19)18(16(22)15(21)17(12)24)25-11-4-5-13(20)10(8-11)9-23/h4-5,8H,24H2,1-3H3
InChIKeyKKJIUSAMOOZSIB-UHFFFAOYSA-N
XLogP5.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile?
The IUPAC name of 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile (CID 177318822) is 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile is C[Si](C)(C)C#Cc1c(N)c(F)c(F)c(Sc2ccc(F)c(C#N)c2)c1Br.
What is the InChIKey of 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile?
The InChIKey is KKJIUSAMOOZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2SSi/c1-26(2,3)7-6-12-14(19)18(16(22)15(21)17(12)24)25-11-4-5-13(20)10(8-11)9-23/h4-5,8H,24H2,1-3H3.
What are the key properties of 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile?
5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile has a molecular weight of 455.38 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-2-bromo-5,6-difluoro-3-(2-trimethylsilylethynyl)phenyl]sulfanyl-2-fluorobenzonitrile is sourced from PubChem (CID 177318822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).