1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone

C10H10F3NO3 — CID 19821152

IUPAC1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone
SMILESCOc1c(C(=O)C(F)(F)F)cc(O)c(C)c1N
InChIInChI=1S/C10H10F3NO3/c1-4-6(15)3-5(8(17-2)7(4)14)9(16)10(11,12)13/h3,15H,14H2,1-2H3
InChIKeyFISRNWHKQCINAD-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.04
Rot. Bonds2

About 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone

1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone (PubChem CID 19821152) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone
PubChem CID19821152
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone
SMILESCOc1c(C(=O)C(F)(F)F)cc(O)c(C)c1N
InChIInChI=1S/C10H10F3NO3/c1-4-6(15)3-5(8(17-2)7(4)14)9(16)10(11,12)13/h3,15H,14H2,1-2H3
InChIKeyFISRNWHKQCINAD-UHFFFAOYSA-N
XLogP2.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82295022
1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 15923091
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
3-amino-5-(2-hydroxyethyl)-4-methoxy-2-methylphenol
CID 87901219
1-(2-amino-6-methoxy-3-pyridinyl)-2,2,2-trifluoroethanone
CID 91337264
methyl 3-amino-4-hydroxy-2-methoxy-5-methylbenzoate
CID 84734505
5-amino-4,6-dimethoxybenzene-1,3-diol
CID 45091349
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid
CID 105480459
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
CID 83950774

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone (CID 19821152) is 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone is COc1c(C(=O)C(F)(F)F)cc(O)c(C)c1N.
What is the InChIKey of 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is FISRNWHKQCINAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-4-6(15)3-5(8(17-2)7(4)14)9(16)10(11,12)13/h3,15H,14H2,1-2H3.
What are the key properties of 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone?
1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 249.19 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-hydroxy-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 19821152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).