(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one

C18H16F3NO2 — CID 40521590

IUPAC(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
SMILESCC(=O)[C@H](/C=N\OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-13(23)17(15-7-3-2-4-8-15)11-22-24-12-14-6-5-9-16(10-14)18(19,20)21/h2-11,17H,12H2,1H3/b22-11-/t17-/m0/s1
InChIKeyHMWXUEXAYBJVBM-SXOHWRJOSA-N
MW335.33 g/mol
LogP4.58
Rot. Bonds6

About (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one

(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one (PubChem CID 40521590) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one.

Molecular Properties

Compound Name(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
PubChem CID40521590
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
SMILESCC(=O)[C@H](/C=N\OCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-13(23)17(15-7-3-2-4-8-15)11-22-24-12-14-6-5-9-16(10-14)18(19,20)21/h2-11,17H,12H2,1H3/b22-11-/t17-/m0/s1
InChIKeyHMWXUEXAYBJVBM-SXOHWRJOSA-N
XLogP4.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.58
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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Related Compounds

(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
CID 7070388
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
CID 68502522
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
CID 66765026
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
4-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 175116158

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
The IUPAC name of (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one (CID 40521590) is (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one.
What is the SMILES notation for (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
The canonical SMILES for (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one is CC(=O)[C@H](/C=N\OCc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
The InChIKey is HMWXUEXAYBJVBM-SXOHWRJOSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-13(23)17(15-7-3-2-4-8-15)11-22-24-12-14-6-5-9-16(10-14)18(19,20)21/h2-11,17H,12H2,1H3/b22-11-/t17-/m0/s1.
What are the key properties of (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one has a molecular weight of 335.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one is sourced from PubChem (CID 40521590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).