4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine

C13H17F3N2O — CID 164558917

IUPAC4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine
SMILESCN1CCCC1.Nc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO.C5H11N/c9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-6-4-2-3-5-6/h1-4H,12H2;2-5H2,1H3
InChIKeyUJTGXTRGANUSQX-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.81
Rot. Bonds1

About 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine

4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine (PubChem CID 164558917) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine.

Molecular Properties

Compound Name4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine
PubChem CID164558917
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine
SMILESCN1CCCC1.Nc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO.C5H11N/c9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-6-4-2-3-5-6/h1-4H,12H2;2-5H2,1H3
InChIKeyUJTGXTRGANUSQX-UHFFFAOYSA-N
XLogP2.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine 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

N-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpiperidin-3-amine
CID 81117134
4-(4-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 79015786
(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 161210202
4-(4-propan-2-ylpiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 103497692
4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 162393585
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 82752765
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 89241691
4-(4-propylpiperazin-1-yl)-3-(trifluoromethyl)aniline
CID 60925353
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 170994837
4-(difluoromethyl)-2-(trifluoromethyl)benzaldehyde
CID 139026919
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzaldehyde
CID 114679029

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine?
The IUPAC name of 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine (CID 164558917) is 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine.
What is the SMILES notation for 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine?
The canonical SMILES for 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine is CN1CCCC1.Nc1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine?
The InChIKey is UJTGXTRGANUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO.C5H11N/c9-8(10,11)7-3-6(12)2-1-5(7)4-13;1-6-4-2-3-5-6/h1-4H,12H2;2-5H2,1H3.
What are the key properties of 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine?
4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine has a molecular weight of 274.29 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(trifluoromethyl)benzaldehyde;1-methylpyrrolidine is sourced from PubChem (CID 164558917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).