2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol

C15H17F3N2O — CID 57232856

IUPAC2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
SMILESCCCC1CC=CN=C1Nc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C15H17F3N2O/c1-2-4-10-5-3-8-19-14(10)20-12-7-6-11(9-13(12)21)15(16,17)18/h3,6-10,21H,2,4-5H2,1H3,(H,19,20)
InChIKeyRRJPEOXQVNNFFY-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.56
Rot. Bonds3

About 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol

2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol (PubChem CID 57232856) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
PubChem CID57232856
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
SMILESCCCC1CC=CN=C1Nc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C15H17F3N2O/c1-2-4-10-5-3-8-19-14(10)20-12-7-6-11(9-13(12)21)15(16,17)18/h3,6-10,21H,2,4-5H2,1H3,(H,19,20)
InChIKeyRRJPEOXQVNNFFY-UHFFFAOYSA-N
XLogP4.56
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol (CID 57232856) is 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol is CCCC1CC=CN=C1Nc1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The InChIKey is RRJPEOXQVNNFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-4-10-5-3-8-19-14(10)20-12-7-6-11(9-13(12)21)15(16,17)18/h3,6-10,21H,2,4-5H2,1H3,(H,19,20).
What are the key properties of 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol has a molecular weight of 298.31 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 57232856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).