5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline

C13H15F3N2O — CID 59454390

IUPAC5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline
SMILESCN1CC=C(c2ccc(OC(F)(F)F)c(N)c2)CC1
InChIInChI=1S/C13H15F3N2O/c1-18-6-4-9(5-7-18)10-2-3-12(11(17)8-10)19-13(14,15)16/h2-4,8H,5-7,17H2,1H3
InChIKeyNLVKUYJQZISSEX-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.89
Rot. Bonds2

About 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline

5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline (PubChem CID 59454390) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline
PubChem CID59454390
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline
SMILESCN1CC=C(c2ccc(OC(F)(F)F)c(N)c2)CC1
InChIInChI=1S/C13H15F3N2O/c1-18-6-4-9(5-7-18)10-2-3-12(11(17)8-10)19-13(14,15)16/h2-4,8H,5-7,17H2,1H3
InChIKeyNLVKUYJQZISSEX-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline?
The IUPAC name of 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline (CID 59454390) is 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline is CN1CC=C(c2ccc(OC(F)(F)F)c(N)c2)CC1.
What is the InChIKey of 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline?
The InChIKey is NLVKUYJQZISSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-18-6-4-9(5-7-18)10-2-3-12(11(17)8-10)19-13(14,15)16/h2-4,8H,5-7,17H2,1H3.
What are the key properties of 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline?
5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline has a molecular weight of 272.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 59454390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).