4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline

C8H7BrF3NOS — CID 81207495

IUPAC4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C8H7BrF3NOS/c9-5-1-2-6(13)7(3-5)15(14)4-8(10,11)12/h1-3H,4,13H2
InChIKeyFMHCJSSKBSDQSM-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.70
Rot. Bonds2

About 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline

4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline (PubChem CID 81207495) has the molecular formula C8H7BrF3NOS and a molecular weight of 302.12 g/mol. Its IUPAC name is 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline
PubChem CID81207495
Molecular FormulaC8H7BrF3NOS
Molecular Weight302.12 g/mol
Exact Mass300.94
IUPAC Name4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C8H7BrF3NOS/c9-5-1-2-6(13)7(3-5)15(14)4-8(10,11)12/h1-3H,4,13H2
InChIKeyFMHCJSSKBSDQSM-UHFFFAOYSA-N
XLogP2.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.70
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 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline (CID 81207495) is 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline?
The InChIKey is FMHCJSSKBSDQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NOS/c9-5-1-2-6(13)7(3-5)15(14)4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline?
4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline has a molecular weight of 302.12 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2,2-trifluoroethylsulfinyl)aniline is sourced from PubChem (CID 81207495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).