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

C19H17F3N2O — CID 57032188

IUPAC2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1NC1=NC=CCC1Cc1ccccc1
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)15-8-9-16(17(25)12-15)24-18-14(7-4-10-23-18)11-13-5-2-1-3-6-13/h1-6,8-10,12,14,25H,7,11H2,(H,23,24)
InChIKeyFOYBPACLEPKFNQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.00
Rot. Bonds3

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

2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol (PubChem CID 57032188) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
PubChem CID57032188
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1NC1=NC=CCC1Cc1ccccc1
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)15-8-9-16(17(25)12-15)24-18-14(7-4-10-23-18)11-13-5-2-1-3-6-13/h1-6,8-10,12,14,25H,7,11H2,(H,23,24)
InChIKeyFOYBPACLEPKFNQ-UHFFFAOYSA-N
XLogP5.00
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol (CID 57032188) is 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1NC1=NC=CCC1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The InChIKey is FOYBPACLEPKFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c20-19(21,22)15-8-9-16(17(25)12-15)24-18-14(7-4-10-23-18)11-13-5-2-1-3-6-13/h1-6,8-10,12,14,25H,7,11H2,(H,23,24).
What are the key properties of 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol has a molecular weight of 346.35 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 57032188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).