(4-amino-5-bromo-2-fluorophenyl) thiocyanate

C7H4BrFN2S — CID 46739314

IUPAC(4-amino-5-bromo-2-fluorophenyl) thiocyanate
SMILESN#CSc1cc(Br)c(N)cc1F
InChIInChI=1S/C7H4BrFN2S/c8-4-1-7(12-3-10)5(9)2-6(4)11/h1-2H,11H2
InChIKeyGWNBVAIZLOCOPQ-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.74
Rot. Bonds1

About (4-amino-5-bromo-2-fluorophenyl) thiocyanate

(4-amino-5-bromo-2-fluorophenyl) thiocyanate (PubChem CID 46739314) has the molecular formula C7H4BrFN2S and a molecular weight of 247.09 g/mol. Its IUPAC name is (4-amino-5-bromo-2-fluorophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-5-bromo-2-fluorophenyl) thiocyanate
PubChem CID46739314
Molecular FormulaC7H4BrFN2S
Molecular Weight247.09 g/mol
Exact Mass245.93
IUPAC Name(4-amino-5-bromo-2-fluorophenyl) thiocyanate
SMILESN#CSc1cc(Br)c(N)cc1F
InChIInChI=1S/C7H4BrFN2S/c8-4-1-7(12-3-10)5(9)2-6(4)11/h1-2H,11H2
InChIKeyGWNBVAIZLOCOPQ-UHFFFAOYSA-N
XLogP2.74
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-4-thiocyanatoaniline
CID 3812421
2-Bromo-4-(pentafluorosulfanyl)aniline
CID 12992038
2-Bromo-4-(trifluoromethanesulfonyl)aniline
CID 53424367
3-Brom-4-amino-thiophenol
CID 21278623
2-Bromo-4-[(trifluoromethyl)thio]aniline
CID 19261626
2,5-Difluoro-4-thiocyanatoaniline
CID 19858576
3-Bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine
CID 22076197
2,6-Dibromo-4-(1,1,2,2,2-pentafluoroethylsulfanyl)aniline
CID 23123744
2,6-Dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
CID 23123765
2,6-Dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)aniline
CID 23123770
2-Bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
CID 23123788
2,6-Dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline
CID 23123888

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-bromo-2-fluorophenyl) thiocyanate?
The IUPAC name of (4-amino-5-bromo-2-fluorophenyl) thiocyanate (CID 46739314) is (4-amino-5-bromo-2-fluorophenyl) thiocyanate.
What is the SMILES notation for (4-amino-5-bromo-2-fluorophenyl) thiocyanate?
The canonical SMILES for (4-amino-5-bromo-2-fluorophenyl) thiocyanate is N#CSc1cc(Br)c(N)cc1F.
What is the InChIKey of (4-amino-5-bromo-2-fluorophenyl) thiocyanate?
The InChIKey is GWNBVAIZLOCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFN2S/c8-4-1-7(12-3-10)5(9)2-6(4)11/h1-2H,11H2.
What are the key properties of (4-amino-5-bromo-2-fluorophenyl) thiocyanate?
(4-amino-5-bromo-2-fluorophenyl) thiocyanate has a molecular weight of 247.09 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-bromo-2-fluorophenyl) thiocyanate is sourced from PubChem (CID 46739314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).