3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde

C10H10F3NO2 — CID 77128276

IUPAC3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(C(N)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-5-2-6(4-15)8(16)7(3-5)9(14)10(11,12)13/h2-4,9,16H,14H2,1H3
InChIKeyRKMWSSVFGNDYGF-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.08
Rot. Bonds2

About 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde

3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde (PubChem CID 77128276) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde
PubChem CID77128276
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(C(N)C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2/c1-5-2-6(4-15)8(16)7(3-5)9(14)10(11,12)13/h2-4,9,16H,14H2,1H3
InChIKeyRKMWSSVFGNDYGF-UHFFFAOYSA-N
XLogP2.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
CID 87406046
3-(dimethoxymethyl)-2-hydroxy-5-methylbenzaldehyde
CID 71337704
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
CID 87540870
CID 87540870
3-bromo-2-fluoro-5-methylbenzaldehyde;1-(3-bromo-2-fluoro-5-methylphenyl)-2,2,2-trifluoroethanol
CID 157154137
3-ethyl-2-hydroxy-5-methylbenzaldehyde
CID 123167289
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 175668922
2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
CID 136669412

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde (CID 77128276) is 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde is Cc1cc(C=O)c(O)c(C(N)C(F)(F)F)c1.
What is the InChIKey of 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde?
The InChIKey is RKMWSSVFGNDYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-5-2-6(4-15)8(16)7(3-5)9(14)10(11,12)13/h2-4,9,16H,14H2,1H3.
What are the key properties of 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde?
3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde has a molecular weight of 233.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 77128276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).