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

C10H11BrF3NOS — CID 115519846

IUPAC4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCCC(F)(F)F
InChIInChI=1S/C10H11BrF3NOS/c11-7-2-3-8(15)9(6-7)17(16)5-1-4-10(12,13)14/h2-3,6H,1,4-5,15H2
InChIKeyUINCMYHSNVVMBU-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.48
Rot. Bonds4

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

4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline (PubChem CID 115519846) has the molecular formula C10H11BrF3NOS and a molecular weight of 330.17 g/mol. Its IUPAC name is 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
PubChem CID115519846
Molecular FormulaC10H11BrF3NOS
Molecular Weight330.17 g/mol
Exact Mass328.97
IUPAC Name4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCCC(F)(F)F
InChIInChI=1S/C10H11BrF3NOS/c11-7-2-3-8(15)9(6-7)17(16)5-1-4-10(12,13)14/h2-3,6H,1,4-5,15H2
InChIKeyUINCMYHSNVVMBU-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.48
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-(4,4,4-trifluorobutylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline (CID 115519846) is 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)CCCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline?
The InChIKey is UINCMYHSNVVMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NOS/c11-7-2-3-8(15)9(6-7)17(16)5-1-4-10(12,13)14/h2-3,6H,1,4-5,15H2.
What are the key properties of 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline?
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline has a molecular weight of 330.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline is sourced from PubChem (CID 115519846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).