2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline

C8H6Br2F3NOS — CID 66973740

IUPAC2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)CC(F)(F)F)cc1Br
InChIInChI=1S/C8H6Br2F3NOS/c9-5-1-4(2-6(10)7(5)14)16(15)3-8(11,12)13/h1-2H,3,14H2
InChIKeyBFKONIJWBZHKPN-UHFFFAOYSA-N
MW381.01 g/mol
LogP3.46
Rot. Bonds2

About 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline

2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline (PubChem CID 66973740) has the molecular formula C8H6Br2F3NOS and a molecular weight of 381.01 g/mol. Its IUPAC name is 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline
PubChem CID66973740
Molecular FormulaC8H6Br2F3NOS
Molecular Weight381.01 g/mol
Exact Mass378.85
IUPAC Name2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)CC(F)(F)F)cc1Br
InChIInChI=1S/C8H6Br2F3NOS/c9-5-1-4(2-6(10)7(5)14)16(15)3-8(11,12)13/h1-2H,3,14H2
InChIKeyBFKONIJWBZHKPN-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.01
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline?
The IUPAC name of 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline (CID 66973740) is 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline is Nc1c(Br)cc(S(=O)CC(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline?
The InChIKey is BFKONIJWBZHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F3NOS/c9-5-1-4(2-6(10)7(5)14)16(15)3-8(11,12)13/h1-2H,3,14H2.
What are the key properties of 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline?
2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline has a molecular weight of 381.01 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(2,2,2-trifluoroethylsulfinyl)aniline is sourced from PubChem (CID 66973740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).