4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline

C6H4BrF6NS — CID 90070803

IUPAC4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1cc(F)c(Br)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H4BrF6NS/c7-6-4(8)1-3(14)2-5(6)15(9,10,11,12)13/h1-2H,14H2
InChIKeyHMTUJFNVYBTGAB-UHFFFAOYSA-N
MW316.06 g/mol
LogP4.83
Rot. Bonds1

About 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline

4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 90070803) has the molecular formula C6H4BrF6NS and a molecular weight of 316.06 g/mol. Its IUPAC name is 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID90070803
Molecular FormulaC6H4BrF6NS
Molecular Weight316.06 g/mol
Exact Mass314.92
IUPAC Name4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline
SMILESNc1cc(F)c(Br)c(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H4BrF6NS/c7-6-4(8)1-3(14)2-5(6)15(9,10,11,12)13/h1-2H,14H2
InChIKeyHMTUJFNVYBTGAB-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-3,5-difluoroaniline
CID 2736260
3-Fluoro-5-(pentafluorosulfur)aniline
CID 66523473
4-Bromo-3-(pentafluoro-lambda6-sulfanyl)aniline
CID 86701290
2-Bromo-5-(pentafluoro-l6-sulfanyl)aniline
CID 91926745
4-Amino-2-bromo-5-fluorobenzenethiol
CID 14517550
4-Bromo-3-(trifluoromethylthio)aniline
CID 21416663
3-Bromo-5-(pentafluorosulfur)aniline
CID 66523457
1-Bromo-4-isocyanato-2-(pentafluoro-lambda6-sulfanyl)benzene
CID 86701291
4-Bromo-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)aniline
CID 117763305
(2-Bromo-5-isothiocyanatophenyl)-pentafluoro-lambda6-sulfane
CID 118477489
(2-Bromo-3-fluoro-5-thionitrosophenyl)-pentafluoro-lambda6-sulfane
CID 118478890
N-[4-bromo-3-(pentafluoro-lambda6-sulfanyl)phenyl]-1-sulfanylformonitrilium
CID 123571350

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline (CID 90070803) is 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline is Nc1cc(F)c(Br)c(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is HMTUJFNVYBTGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF6NS/c7-6-4(8)1-3(14)2-5(6)15(9,10,11,12)13/h1-2H,14H2.
What are the key properties of 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline?
4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 316.06 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 90070803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).