4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid

C11H20F3NO2S — CID 174769949

IUPAC4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid
SMILESCC(CC(NSC(F)(F)F)C(=O)O)CC(C)(C)C
InChIInChI=1S/C11H20F3NO2S/c1-7(6-10(2,3)4)5-8(9(16)17)15-18-11(12,13)14/h7-8,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyBSTDOMJSDDYLTF-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.66
Rot. Bonds6

About 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid

4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid (PubChem CID 174769949) has the molecular formula C11H20F3NO2S and a molecular weight of 287.35 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid.

Molecular Properties

Compound Name4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid
PubChem CID174769949
Molecular FormulaC11H20F3NO2S
Molecular Weight287.35 g/mol
Exact Mass287.12
IUPAC Name4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid
SMILESCC(CC(NSC(F)(F)F)C(=O)O)CC(C)(C)C
InChIInChI=1S/C11H20F3NO2S/c1-7(6-10(2,3)4)5-8(9(16)17)15-18-11(12,13)14/h7-8,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyBSTDOMJSDDYLTF-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid?
The IUPAC name of 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid (CID 174769949) is 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid.
What is the SMILES notation for 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid?
The canonical SMILES for 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid is CC(CC(NSC(F)(F)F)C(=O)O)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid?
The InChIKey is BSTDOMJSDDYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2S/c1-7(6-10(2,3)4)5-8(9(16)17)15-18-11(12,13)14/h7-8,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid?
4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid has a molecular weight of 287.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-(trifluoromethylsulfanylamino)heptanoic acid is sourced from PubChem (CID 174769949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).