2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline

C9H5BrF7NS — CID 23123788

IUPAC2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF7NS/c10-5-3-4(1-2-6(5)18)19-9(16,17)7(11,12)8(13,14)15/h1-3H,18H2
InChIKeyLWMXOVBOPIXIIN-UHFFFAOYSA-N
MW372.10 g/mol
LogP4.91
Rot. Bonds3

About 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline

2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline (PubChem CID 23123788) has the molecular formula C9H5BrF7NS and a molecular weight of 372.10 g/mol. Its IUPAC name is 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
PubChem CID23123788
Molecular FormulaC9H5BrF7NS
Molecular Weight372.10 g/mol
Exact Mass370.92
IUPAC Name2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline
SMILESNc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C9H5BrF7NS/c10-5-3-4(1-2-6(5)18)19-9(16,17)7(11,12)8(13,14)15/h1-3H,18H2
InChIKeyLWMXOVBOPIXIIN-UHFFFAOYSA-N
XLogP4.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
The IUPAC name of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline (CID 23123788) is 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline.
What is the SMILES notation for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
The canonical SMILES for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline is Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
The InChIKey is LWMXOVBOPIXIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF7NS/c10-5-3-4(1-2-6(5)18)19-9(16,17)7(11,12)8(13,14)15/h1-3H,18H2.
What are the key properties of 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline?
2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline has a molecular weight of 372.10 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)aniline is sourced from PubChem (CID 23123788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).