2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline

C10H4Br2F9NS — CID 23123888

IUPAC2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline
SMILESNc1c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H4Br2F9NS/c11-4-1-3(2-5(12)6(4)22)23-10(20,21)8(15,16)7(13,14)9(17,18)19/h1-2H,22H2
InChIKeyUMMMLIRJYPDFRC-UHFFFAOYSA-N
MW501.01 g/mol
LogP6.31
Rot. Bonds4

About 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline

2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline (PubChem CID 23123888) has the molecular formula C10H4Br2F9NS and a molecular weight of 501.01 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline
PubChem CID23123888
Molecular FormulaC10H4Br2F9NS
Molecular Weight501.01 g/mol
Exact Mass498.83
IUPAC Name2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline
SMILESNc1c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C10H4Br2F9NS/c11-4-1-3(2-5(12)6(4)22)23-10(20,21)8(15,16)7(13,14)9(17,18)19/h1-2H,22H2
InChIKeyUMMMLIRJYPDFRC-UHFFFAOYSA-N
XLogP6.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 56.31
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 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline?
The IUPAC name of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline (CID 23123888) is 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline is Nc1c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline?
The InChIKey is UMMMLIRJYPDFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2F9NS/c11-4-1-3(2-5(12)6(4)22)23-10(20,21)8(15,16)7(13,14)9(17,18)19/h1-2H,22H2.
What are the key properties of 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline?
2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline has a molecular weight of 501.01 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)aniline is sourced from PubChem (CID 23123888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).