(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one

C20H20F3NO2 — CID 164673919

IUPAC(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one
SMILESO=C(CC[C@H](/C=N/OCc1ccccc1)CC(F)(F)F)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)13-17(11-12-19(25)18-9-5-2-6-10-18)14-24-26-15-16-7-3-1-4-8-16/h1-10,14,17H,11-13,15H2/b24-14+/t17-/m0/s1
InChIKeyNYSDGJOXTSMUOH-ZZQPOVDQSA-N
MW363.38 g/mol
LogP5.42
Rot. Bonds9

About (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one

(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one (PubChem CID 164673919) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one.

Molecular Properties

Compound Name(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one
PubChem CID164673919
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one
SMILESO=C(CC[C@H](/C=N/OCc1ccccc1)CC(F)(F)F)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)13-17(11-12-19(25)18-9-5-2-6-10-18)14-24-26-15-16-7-3-1-4-8-16/h1-10,14,17H,11-13,15H2/b24-14+/t17-/m0/s1
InChIKeyNYSDGJOXTSMUOH-ZZQPOVDQSA-N
XLogP5.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one?
The IUPAC name of (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one (CID 164673919) is (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one.
What is the SMILES notation for (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one?
The canonical SMILES for (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one is O=C(CC[C@H](/C=N/OCc1ccccc1)CC(F)(F)F)c1ccccc1.
What is the InChIKey of (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one?
The InChIKey is NYSDGJOXTSMUOH-ZZQPOVDQSA-N. The full InChI is InChI=1S/C20H20F3NO2/c21-20(22,23)13-17(11-12-19(25)18-9-5-2-6-10-18)14-24-26-15-16-7-3-1-4-8-16/h1-10,14,17H,11-13,15H2/b24-14+/t17-/m0/s1.
What are the key properties of (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one?
(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one has a molecular weight of 363.38 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one is sourced from PubChem (CID 164673919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).