3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid

C9H16F3NO3S — CID 103264692

IUPAC3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid
SMILESCC(CCNCC(C(=O)O)C(F)(F)F)S(C)=O
InChIInChI=1S/C9H16F3NO3S/c1-6(17(2)16)3-4-13-5-7(8(14)15)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyRAIGJIXWFLXGPD-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.00
Rot. Bonds7

About 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid (PubChem CID 103264692) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid
PubChem CID103264692
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid
SMILESCC(CCNCC(C(=O)O)C(F)(F)F)S(C)=O
InChIInChI=1S/C9H16F3NO3S/c1-6(17(2)16)3-4-13-5-7(8(14)15)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyRAIGJIXWFLXGPD-UHFFFAOYSA-N
XLogP1.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid (CID 103264692) is 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid is CC(CCNCC(C(=O)O)C(F)(F)F)S(C)=O.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid?
The InChIKey is RAIGJIXWFLXGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-6(17(2)16)3-4-13-5-7(8(14)15)9(10,11)12/h6-7,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid has a molecular weight of 275.29 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylsulfinylbutylamino)methyl]propanoic acid is sourced from PubChem (CID 103264692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).