2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid

C9H10F3N3O3S — CID 21238962

IUPAC2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid
SMILESNc1cc(S(=O)C(F)(F)F)cc(N)c1NCC(=O)O
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)19(18)4-1-5(13)8(6(14)2-4)15-3-7(16)17/h1-2,15H,3,13-14H2,(H,16,17)
InChIKeyUQKMNNJBXRUPDL-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.97
Rot. Bonds4

About 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid

2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid (PubChem CID 21238962) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid
PubChem CID21238962
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid
SMILESNc1cc(S(=O)C(F)(F)F)cc(N)c1NCC(=O)O
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)19(18)4-1-5(13)8(6(14)2-4)15-3-7(16)17/h1-2,15H,3,13-14H2,(H,16,17)
InChIKeyUQKMNNJBXRUPDL-UHFFFAOYSA-N
XLogP0.97
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid?
The IUPAC name of 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid (CID 21238962) is 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid.
What is the SMILES notation for 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid?
The canonical SMILES for 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid is Nc1cc(S(=O)C(F)(F)F)cc(N)c1NCC(=O)O.
What is the InChIKey of 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid?
The InChIKey is UQKMNNJBXRUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)19(18)4-1-5(13)8(6(14)2-4)15-3-7(16)17/h1-2,15H,3,13-14H2,(H,16,17).
What are the key properties of 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid?
2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid has a molecular weight of 297.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid is sourced from PubChem (CID 21238962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).