2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid

C11H10F7N3O2S — CID 21238960

IUPAC2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
SMILESNc1cc(SC(F)(F)C(F)(F)C(F)(F)F)cc(N)c1NCC(=O)O
InChIInChI=1S/C11H10F7N3O2S/c12-9(13,10(14,15)16)11(17,18)24-4-1-5(19)8(6(20)2-4)21-3-7(22)23/h1-2,21H,3,19-20H2,(H,22,23)
InChIKeyKFONWXGPBLUPEJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.23
Rot. Bonds6

About 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid

2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid (PubChem CID 21238960) has the molecular formula C11H10F7N3O2S and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
PubChem CID21238960
Molecular FormulaC11H10F7N3O2S
Molecular Weight381.27 g/mol
Exact Mass381.04
IUPAC Name2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid
SMILESNc1cc(SC(F)(F)C(F)(F)C(F)(F)F)cc(N)c1NCC(=O)O
InChIInChI=1S/C11H10F7N3O2S/c12-9(13,10(14,15)16)11(17,18)24-4-1-5(19)8(6(20)2-4)21-3-7(22)23/h1-2,21H,3,19-20H2,(H,22,23)
InChIKeyKFONWXGPBLUPEJ-UHFFFAOYSA-N
XLogP3.23
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
The IUPAC name of 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid (CID 21238960) is 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid.
What is the SMILES notation for 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
The canonical SMILES for 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid is Nc1cc(SC(F)(F)C(F)(F)C(F)(F)F)cc(N)c1NCC(=O)O.
What is the InChIKey of 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
The InChIKey is KFONWXGPBLUPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7N3O2S/c12-9(13,10(14,15)16)11(17,18)24-4-1-5(19)8(6(20)2-4)21-3-7(22)23/h1-2,21H,3,19-20H2,(H,22,23).
What are the key properties of 2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid?
2-[2,6-diamino-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid has a molecular weight of 381.27 g/mol, XLogP of 3.23, 6 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-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)anilino]acetic acid is sourced from PubChem (CID 21238960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).