(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione

C8H10F5NO2 — CID 87991640

IUPAC(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO2/c1-3(2)4(14)5(15)6(16)7(9,10)8(11,12)13/h3-4H,14H2,1-2H3/t4-/m0/s1
InChIKeyGOVLKLBADXQIQC-BYPYZUCNSA-N
MW247.16 g/mol
LogP1.31
Rot. Bonds4

About (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione

(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione (PubChem CID 87991640) has the molecular formula C8H10F5NO2 and a molecular weight of 247.16 g/mol. Its IUPAC name is (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione.

Molecular Properties

Compound Name(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione
PubChem CID87991640
Molecular FormulaC8H10F5NO2
Molecular Weight247.16 g/mol
Exact Mass247.06
IUPAC Name(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO2/c1-3(2)4(14)5(15)6(16)7(9,10)8(11,12)13/h3-4H,14H2,1-2H3/t4-/m0/s1
InChIKeyGOVLKLBADXQIQC-BYPYZUCNSA-N
XLogP1.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione?
The IUPAC name of (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione (CID 87991640) is (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione.
What is the SMILES notation for (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione?
The canonical SMILES for (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione is CC(C)[C@H](N)C(=O)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione?
The InChIKey is GOVLKLBADXQIQC-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10F5NO2/c1-3(2)4(14)5(15)6(16)7(9,10)8(11,12)13/h3-4H,14H2,1-2H3/t4-/m0/s1.
What are the key properties of (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione?
(5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione has a molecular weight of 247.16 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-1,1,1,2,2-pentafluoro-6-methylheptane-3,4-dione is sourced from PubChem (CID 87991640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).