(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol

C11H8ClF6NO2 — CID 5351423

IUPAC(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol
SMILESO/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C11H8ClF6NO2/c12-7-3-1-2-6(4-7)8(19-21)5-9(20,10(13,14)15)11(16,17)18/h1-4,20-21H,5H2/b19-8+
InChIKeyGVPYPKOPSXHWPD-UFWORHAWSA-N
MW335.63 g/mol
LogP3.76
Rot. Bonds3

About (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol

(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol (PubChem CID 5351423) has the molecular formula C11H8ClF6NO2 and a molecular weight of 335.63 g/mol. Its IUPAC name is (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol
PubChem CID5351423
Molecular FormulaC11H8ClF6NO2
Molecular Weight335.63 g/mol
Exact Mass335.01
IUPAC Name(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol
SMILESO/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C11H8ClF6NO2/c12-7-3-1-2-6(4-7)8(19-21)5-9(20,10(13,14)15)11(16,17)18/h1-4,20-21H,5H2/b19-8+
InChIKeyGVPYPKOPSXHWPD-UFWORHAWSA-N
XLogP3.76
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-Pentanone, 4-hydroxy-1-phenyl-5,5,5-trifluoro-4-(trifluoromethyl)-, oxime
CID 5464796
Butyrophenone, 3'-chloro-3-hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)-, oxime
CID 5468110
3-(4-Chloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-5-ol
CID 2881161
Butyrophenone, 3-hydroxy-4,4,4-trifluoro-3-trifluoromethyl-, oxime
CID 6069848
Butyrophenone, 4-chloro-3-chlorodifluoromethyl-4,4-difluoro-3-hydroxy-, oxime
CID 9570952
5,5,5-Trifluoro-4-hydroxy-1-phenyl-4-(trifluoromethyl)-2-pentanone oxime
CID 5383436
4-(3-Chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol
CID 57995
(2S,3S)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 18648354
(2R,3S)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 18648355
(2R,3S)-5-(4-chlorophenyl)-2,3-bis(trifluoromethyl)-3,4-dihydropyrrol-2-ol
CID 18648356
5-(2-Chlorophenyl)-2,3-bis(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 19103182
3-(4'-Chlorophenyl)-4-chloro-5-hydroxy-5-trifluoromethylisoxazoline
CID 22124231

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol (CID 5351423) is (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol is O/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol?
The InChIKey is GVPYPKOPSXHWPD-UFWORHAWSA-N. The full InChI is InChI=1S/C11H8ClF6NO2/c12-7-3-1-2-6(4-7)8(19-21)5-9(20,10(13,14)15)11(16,17)18/h1-4,20-21H,5H2/b19-8+.
What are the key properties of (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol?
(4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol has a molecular weight of 335.63 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3-chlorophenyl)-1,1,1-trifluoro-4-hydroxyimino-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 5351423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).