2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol

C11H12F3NO4 — CID 162538995

IUPAC2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol
SMILESCOc1ccc(C(O)(C=NO)C(F)(F)F)c(OC)c1
InChIInChI=1S/C11H12F3NO4/c1-18-7-3-4-8(9(5-7)19-2)10(16,6-15-17)11(12,13)14/h3-6,16-17H,1-2H3
InChIKeyMXKJFXKXEGECSU-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.91
Rot. Bonds4

About 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol

2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol (PubChem CID 162538995) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol
PubChem CID162538995
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol
SMILESCOc1ccc(C(O)(C=NO)C(F)(F)F)c(OC)c1
InChIInChI=1S/C11H12F3NO4/c1-18-7-3-4-8(9(5-7)19-2)10(16,6-15-17)11(12,13)14/h3-6,16-17H,1-2H3
InChIKeyMXKJFXKXEGECSU-UHFFFAOYSA-N
XLogP1.91
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2,4-dimethoxyphenyl)pentan-3-ol
CID 62801128
1-(1,1-difluoropropyl)-2,4-dimethoxybenzene
CID 116841246
3-amino-2-(2,4-dimethoxyphenyl)-1,1,1-trifluoropentan-2-ol
CID 63082925
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060
bis(2,4-dimethoxyphenyl)-phenylmethanol
CID 10833633
(2R)-2-(2,4-dimethoxyphenyl)pentan-2-ol
CID 97048528
2-(2,4-dimethoxyphenyl)-2-hydroxypropanamide
CID 62215379
3-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588734
3-(2,4-dimethoxyphenyl)-2-methylpentan-3-ol
CID 62801618
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine
CID 2755791
2-(2,4-dimethoxyphenyl)-2-hydroxy-2-phenylacetic acid
CID 139609897

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol (CID 162538995) is 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol is COc1ccc(C(O)(C=NO)C(F)(F)F)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol?
The InChIKey is MXKJFXKXEGECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-18-7-3-4-8(9(5-7)19-2)10(16,6-15-17)11(12,13)14/h3-6,16-17H,1-2H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol?
2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol has a molecular weight of 279.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-hydroxyiminopropan-2-ol is sourced from PubChem (CID 162538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).