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

C13H15F3N2 — CID 22249446

IUPAC3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline
SMILESCN1C=CC(c2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15F3N2/c1-18-4-2-9(3-5-18)10-6-11(13(14,15)16)8-12(17)7-10/h2,4,6-9H,3,5,17H2,1H3
InChIKeySLFQJNIBVBKQDI-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.22
Rot. Bonds1

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

3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline (PubChem CID 22249446) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline
PubChem CID22249446
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline
SMILESCN1C=CC(c2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H15F3N2/c1-18-4-2-9(3-5-18)10-6-11(13(14,15)16)8-12(17)7-10/h2,4,6-9H,3,5,17H2,1H3
InChIKeySLFQJNIBVBKQDI-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline (CID 22249446) is 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline is CN1C=CC(c2cc(N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline?
The InChIKey is SLFQJNIBVBKQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-18-4-2-9(3-5-18)10-6-11(13(14,15)16)8-12(17)7-10/h2,4,6-9H,3,5,17H2,1H3.
What are the key properties of 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline?
3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline has a molecular weight of 256.27 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 22249446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).