(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one

C10H8F3NO2 — CID 10681013

IUPAC(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(/C(=N\O)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO2/c1-6-2-4-7(5-3-6)8(14-16)9(15)10(11,12)13/h2-5,16H,1H3/b14-8+
InChIKeyCAXKRFZGZCVQGG-RIYZIHGNSA-N
MW231.17 g/mol
LogP2.30
Rot. Bonds2

About (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one

(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one (PubChem CID 10681013) has the molecular formula C10H8F3NO2 and a molecular weight of 231.17 g/mol. Its IUPAC name is (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one
PubChem CID10681013
Molecular FormulaC10H8F3NO2
Molecular Weight231.17 g/mol
Exact Mass231.05
IUPAC Name(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(/C(=N\O)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO2/c1-6-2-4-7(5-3-6)8(14-16)9(15)10(11,12)13/h2-5,16H,1H3/b14-8+
InChIKeyCAXKRFZGZCVQGG-RIYZIHGNSA-N
XLogP2.30
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-1,1,1-trifluoro-3-(methylhydrazinylidene)-3-(4-methylphenyl)propan-2-one
CID 10977676
(3E)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one
CID 10968586
N-[1-hydroxyimino-1-(4-methylphenyl)butan-2-ylidene]hydroxylamine
CID 135541210
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
CID 14024797
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
(2E)-2-hydroxyimino-2-(3-methylphenyl)-1-(4-methylphenyl)ethanone
CID 87399284
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
[2-hydrazinylidene-1,2-bis(4-methylphenyl)ethylidene]hydrazine
CID 175459980

Frequently Asked Questions

What is the IUPAC name of (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one?
The IUPAC name of (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one (CID 10681013) is (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one is Cc1ccc(/C(=N\O)C(=O)C(F)(F)F)cc1.
What is the InChIKey of (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one?
The InChIKey is CAXKRFZGZCVQGG-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H8F3NO2/c1-6-2-4-7(5-3-6)8(14-16)9(15)10(11,12)13/h2-5,16H,1H3/b14-8+.
What are the key properties of (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one?
(3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one has a molecular weight of 231.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1,1-trifluoro-3-hydroxyimino-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 10681013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).