3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline

C11H12BrClFNSi — CID 171810662

IUPAC3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline
SMILESC[Si](C)(C)C#Cc1c(N)c(F)cc(Cl)c1Br
InChIInChI=1S/C11H12BrClFNSi/c1-16(2,3)5-4-7-10(12)8(13)6-9(14)11(7)15/h6H,15H2,1-3H3
InChIKeyNVXLVDXDLIDDEI-UHFFFAOYSA-N
MW320.67 g/mol
LogP4.05
Rot. Bonds

About 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline

3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline (PubChem CID 171810662) has the molecular formula C11H12BrClFNSi and a molecular weight of 320.67 g/mol. Its IUPAC name is 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline
PubChem CID171810662
Molecular FormulaC11H12BrClFNSi
Molecular Weight320.67 g/mol
Exact Mass318.96
IUPAC Name3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline
SMILESC[Si](C)(C)C#Cc1c(N)c(F)cc(Cl)c1Br
InChIInChI=1S/C11H12BrClFNSi/c1-16(2,3)5-4-7-10(12)8(13)6-9(14)11(7)15/h6H,15H2,1-3H3
InChIKeyNVXLVDXDLIDDEI-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

3-fluoro-5-methyl-2-(2-trimethylsilylethynyl)aniline
CID 125490934
5-chloro-6-fluoro-3-(2-trimethylsilylethynyl)pyridin-2-amine
CID 156715435
2-bromo-6-chloro-4-fluoro-3-methylaniline
CID 56965564
2-bromo-6-chloro-3,4-difluoroaniline
CID 122402925
2-chloro-4-methyl-6-(2-trimethylsilylethynyl)aniline
CID 10752383
trimethyl-[2-[2,3,5,6-tetrafluoro-4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 145191695
2-(2-amino-6-bromo-3-fluoro-5-methylphenyl)ethynyl thiohypoiodite
CID 171810435
2-fluoro-4-nitro-6-(2-trimethylsilylethynyl)aniline
CID 154776252
2-[2,4-difluoro-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 102134851
4-amino-2-chloro-5-(2-trimethylsilylethynyl)benzonitrile
CID 86222791
2-(2-bromo-4-fluorophenyl)ethynyl-trimethylsilane
CID 168984861
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline?
The IUPAC name of 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline (CID 171810662) is 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline.
What is the SMILES notation for 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline?
The canonical SMILES for 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline is C[Si](C)(C)C#Cc1c(N)c(F)cc(Cl)c1Br.
What is the InChIKey of 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline?
The InChIKey is NVXLVDXDLIDDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNSi/c1-16(2,3)5-4-7-10(12)8(13)6-9(14)11(7)15/h6H,15H2,1-3H3.
What are the key properties of 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline?
3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline has a molecular weight of 320.67 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-6-fluoro-2-(2-trimethylsilylethynyl)aniline is sourced from PubChem (CID 171810662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).