(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione

C8H12F3NO2 — CID 135189834

IUPAC(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione
SMILESCN[C@@H](CCC(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H12F3NO2/c1-5(13)6(12-2)3-4-7(14)8(9,10)11/h6,12H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCPEOKDPLXFGTKF-LURJTMIESA-N
MW211.18 g/mol
LogP1.08
Rot. Bonds5

About (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione

(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione (PubChem CID 135189834) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione.

Molecular Properties

Compound Name(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione
PubChem CID135189834
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione
SMILESCN[C@@H](CCC(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H12F3NO2/c1-5(13)6(12-2)3-4-7(14)8(9,10)11/h6,12H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCPEOKDPLXFGTKF-LURJTMIESA-N
XLogP1.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione?
The IUPAC name of (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione (CID 135189834) is (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione.
What is the SMILES notation for (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione?
The canonical SMILES for (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione is CN[C@@H](CCC(=O)C(F)(F)F)C(C)=O.
What is the InChIKey of (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione?
The InChIKey is CPEOKDPLXFGTKF-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-5(13)6(12-2)3-4-7(14)8(9,10)11/h6,12H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione?
(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione has a molecular weight of 211.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione is sourced from PubChem (CID 135189834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).