(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid

C12H12F13NO2 — CID 15658522

IUPAC(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid
SMILESCC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F13NO2/c1-2-5(6(27)28)26-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5,26H,2-4H2,1H3,(H,27,28)/t5-/m0/s1
InChIKeyBQWGKHKFZCYARZ-YFKPBYRVSA-N
MW449.21 g/mol
LogP4.57
Rot. Bonds10

About (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid

(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid (PubChem CID 15658522) has the molecular formula C12H12F13NO2 and a molecular weight of 449.21 g/mol. Its IUPAC name is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid
PubChem CID15658522
Molecular FormulaC12H12F13NO2
Molecular Weight449.21 g/mol
Exact Mass449.07
IUPAC Name(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid
SMILESCC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F13NO2/c1-2-5(6(27)28)26-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5,26H,2-4H2,1H3,(H,27,28)/t5-/m0/s1
InChIKeyBQWGKHKFZCYARZ-YFKPBYRVSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid?
The IUPAC name of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid (CID 15658522) is (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid?
The canonical SMILES for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid is CC[C@H](NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid?
The InChIKey is BQWGKHKFZCYARZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H12F13NO2/c1-2-5(6(27)28)26-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5,26H,2-4H2,1H3,(H,27,28)/t5-/m0/s1.
What are the key properties of (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid?
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid has a molecular weight of 449.21 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylamino)butanoic acid is sourced from PubChem (CID 15658522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).