(E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one

C7H10F3NO — CID 59431998

IUPAC(E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one
SMILESCN[C@@H](/C=C/C(F)(F)F)C(C)=O
InChIInChI=1S/C7H10F3NO/c1-5(12)6(11-2)3-4-7(8,9)10/h3-4,6,11H,1-2H3/b4-3+/t6-/m0/s1
InChIKeyAJRMFIHLIFDWRR-YUDCMIJISA-N
MW181.16 g/mol
LogP1.28
Rot. Bonds3

About (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one

(E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one (PubChem CID 59431998) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one.

Molecular Properties

Compound Name(E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one
PubChem CID59431998
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name(E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one
SMILESCN[C@@H](/C=C/C(F)(F)F)C(C)=O
InChIInChI=1S/C7H10F3NO/c1-5(12)6(11-2)3-4-7(8,9)10/h3-4,6,11H,1-2H3/b4-3+/t6-/m0/s1
InChIKeyAJRMFIHLIFDWRR-YUDCMIJISA-N
XLogP1.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one?
The IUPAC name of (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one (CID 59431998) is (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one.
What is the SMILES notation for (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one?
The canonical SMILES for (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one is CN[C@@H](/C=C/C(F)(F)F)C(C)=O.
What is the InChIKey of (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one?
The InChIKey is AJRMFIHLIFDWRR-YUDCMIJISA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(12)6(11-2)3-4-7(8,9)10/h3-4,6,11H,1-2H3/b4-3+/t6-/m0/s1.
What are the key properties of (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one?
(E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one has a molecular weight of 181.16 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-6,6,6-trifluoro-3-(methylamino)hex-4-en-2-one is sourced from PubChem (CID 59431998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).