3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde

C11H11BrF3NO2 — CID 114062253

IUPAC3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESO=Cc1ccc(N(CCO)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF3NO2/c12-9-5-8(6-18)1-2-10(9)16(3-4-17)7-11(13,14)15/h1-2,5-6,17H,3-4,7H2
InChIKeyFCXKEMTYVDYPGJ-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.62
Rot. Bonds5

About 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde

3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde (PubChem CID 114062253) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
PubChem CID114062253
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESO=Cc1ccc(N(CCO)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF3NO2/c12-9-5-8(6-18)1-2-10(9)16(3-4-17)7-11(13,14)15/h1-2,5-6,17H,3-4,7H2
InChIKeyFCXKEMTYVDYPGJ-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde 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

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 107480684
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107480596
2-[2-amino-4,5-difluoro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 112751860
4-[2-hydroxyethyl(propyl)amino]-3-methylbenzaldehyde
CID 62121260
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114062178
3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]benzaldehyde
CID 114062183
2-[4-(ethylaminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481554
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310
4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 114230304
2-[2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)anilino]ethanol
CID 107478462
2-[4-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481543

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The IUPAC name of 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde (CID 114062253) is 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The canonical SMILES for 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde is O=Cc1ccc(N(CCO)CC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The InChIKey is FCXKEMTYVDYPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c12-9-5-8(6-18)1-2-10(9)16(3-4-17)7-11(13,14)15/h1-2,5-6,17H,3-4,7H2.
What are the key properties of 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde has a molecular weight of 326.11 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde is sourced from PubChem (CID 114062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).