(1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol

C9H9F2NO2 — CID 22993505

IUPAC(1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol
SMILESCC(O)/C(=N/O)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c1-5(13)9(12-14)6-2-3-7(10)8(11)4-6/h2-5,13-14H,1H3/b12-9-
InChIKeyDILKBKMJSCCDFA-XFXZXTDPSA-N
MW201.17 g/mol
LogP1.52
Rot. Bonds2

About (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol

(1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol (PubChem CID 22993505) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol.

Molecular Properties

Compound Name(1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol
PubChem CID22993505
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol
SMILESCC(O)/C(=N/O)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO2/c1-5(13)9(12-14)6-2-3-7(10)8(11)4-6/h2-5,13-14H,1H3/b12-9-
InChIKeyDILKBKMJSCCDFA-XFXZXTDPSA-N
XLogP1.52
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.52
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

Cupron
CID 5354084
(+-)-Benzoin oxime
CID 9924
(5R)-5-benzyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561968
(5R)-5-benzyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561970
(5R)-5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561972
1-(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol
CID 13307489
(5S)-5-benzyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561971
(5S)-5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71562089
3-(4-Fluoro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-5-ol
CID 2881538
Butyrophenone, 3-hydroxy-4,4,4-trifluoro-3-trifluoromethyl-, oxime
CID 6069848
(5S)-5-benzyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 71561969
5,6-Dihydro-3-(4-methylphenyl)-4H-1,2-oxazine-6-methanol
CID 11390107

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol?
The IUPAC name of (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol (CID 22993505) is (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol.
What is the SMILES notation for (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol?
The canonical SMILES for (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol is CC(O)/C(=N/O)c1ccc(F)c(F)c1.
What is the InChIKey of (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol?
The InChIKey is DILKBKMJSCCDFA-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-5(13)9(12-14)6-2-3-7(10)8(11)4-6/h2-5,13-14H,1H3/b12-9-.
What are the key properties of (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol?
(1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol has a molecular weight of 201.17 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3,4-difluorophenyl)-1-hydroxyiminopropan-2-ol is sourced from PubChem (CID 22993505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).