4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one

C11H10F3NO3 — CID 7279412

IUPAC4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
SMILES[H]/N=C(/CC(=O)c1cc(OC)ccc1O)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c1-18-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-4,15-16H,5H2,1H3/b15-10-
InChIKeyJBUHBPMDIQFVLV-GDNBJRDFSA-N
MW261.20 g/mol
LogP2.56
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one

4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one (PubChem CID 7279412) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
PubChem CID7279412
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one
SMILES[H]/N=C(/CC(=O)c1cc(OC)ccc1O)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c1-18-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-4,15-16H,5H2,1H3/b15-10-
InChIKeyJBUHBPMDIQFVLV-GDNBJRDFSA-N
XLogP2.56
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 877592
1-(3-fluorophenyl)-3-(2-hydroxy-5-methoxyphenyl)propane-1,3-dione
CID 873956
N-(3-ethylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 65041292
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-hydroxy-5-methoxybenzamide
CID 107845895
1-(2-hydroxy-5-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 58728327
1-(2-hydroxy-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 121242102
N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
CID 114315265
2-hydroxy-5-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 115577294
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
4-(2-hydroxy-5-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54521198
N-(1-chloro-3-methylpentan-3-yl)-2-hydroxy-5-methoxybenzamide
CID 106168602

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one (CID 7279412) is 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one is [H]/N=C(/CC(=O)c1cc(OC)ccc1O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one?
The InChIKey is JBUHBPMDIQFVLV-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-18-6-2-3-8(16)7(4-6)9(17)5-10(15)11(12,13)14/h2-4,15-16H,5H2,1H3/b15-10-.
What are the key properties of 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one?
4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one has a molecular weight of 261.20 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-hydroxy-5-methoxyphenyl)-3-iminobutan-1-one is sourced from PubChem (CID 7279412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).