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

C13H13F3N2O — CID 57066661

IUPAC2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
SMILESCC1CC=CN=C1Nc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C13H13F3N2O/c1-8-3-2-6-17-12(8)18-10-5-4-9(7-11(10)19)13(14,15)16/h2,4-8,19H,3H2,1H3,(H,17,18)
InChIKeyKOFYEKZOULYIDA-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.77
Rot. Bonds1

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

2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol (PubChem CID 57066661) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
PubChem CID57066661
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol
SMILESCC1CC=CN=C1Nc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C13H13F3N2O/c1-8-3-2-6-17-12(8)18-10-5-4-9(7-11(10)19)13(14,15)16/h2,4-8,19H,3H2,1H3,(H,17,18)
InChIKeyKOFYEKZOULYIDA-UHFFFAOYSA-N
XLogP3.77
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.77
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-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol (CID 57066661) is 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol is CC1CC=CN=C1Nc1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
The InChIKey is KOFYEKZOULYIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-8-3-2-6-17-12(8)18-10-5-4-9(7-11(10)19)13(14,15)16/h2,4-8,19H,3H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol?
2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol has a molecular weight of 270.25 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-3,4-dihydropyridin-2-yl)amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 57066661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).