1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine

C13H17F11N2O — CID 130418360

IUPAC1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine
SMILESNC(F)(C(F)(F)F)C(F)(F)COC[C@](F)(C(F)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H17F11N2O/c14-8(26-4-2-1-3-5-26)9(15,12(19,20)21)6-27-7-10(16,17)11(18,25)13(22,23)24/h8H,1-7,25H2/t8?,9-,11?/m0/s1
InChIKeyAASZJUASJHSEBT-YUCVTWSNSA-N
MW426.27 g/mol
LogP3.88
Rot. Bonds7

About 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine

1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine (PubChem CID 130418360) has the molecular formula C13H17F11N2O and a molecular weight of 426.27 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine
PubChem CID130418360
Molecular FormulaC13H17F11N2O
Molecular Weight426.27 g/mol
Exact Mass426.12
IUPAC Name1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine
SMILESNC(F)(C(F)(F)F)C(F)(F)COC[C@](F)(C(F)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H17F11N2O/c14-8(26-4-2-1-3-5-26)9(15,12(19,20)21)6-27-7-10(16,17)11(18,25)13(22,23)24/h8H,1-7,25H2/t8?,9-,11?/m0/s1
InChIKeyAASZJUASJHSEBT-YUCVTWSNSA-N
XLogP3.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine?
The IUPAC name of 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine (CID 130418360) is 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine?
The canonical SMILES for 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine is NC(F)(C(F)(F)F)C(F)(F)COC[C@](F)(C(F)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine?
The InChIKey is AASZJUASJHSEBT-YUCVTWSNSA-N. The full InChI is InChI=1S/C13H17F11N2O/c14-8(26-4-2-1-3-5-26)9(15,12(19,20)21)6-27-7-10(16,17)11(18,25)13(22,23)24/h8H,1-7,25H2/t8?,9-,11?/m0/s1.
What are the key properties of 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine?
1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine has a molecular weight of 426.27 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoro-4-[(2S)-2,3,3,3-tetrafluoro-2-[fluoro(piperidin-1-yl)methyl]propoxy]butan-2-amine is sourced from PubChem (CID 130418360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).