4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline

C12H13F3N2 — CID 165118434

IUPAC4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(C2=CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2/c13-12(14,15)10-7-9(1-2-11(10)16)8-3-5-17-6-4-8/h1-3,7,17H,4-6,16H2
InChIKeyKXHPZNBHQJWWHL-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.66
Rot. Bonds1

About 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline

4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline (PubChem CID 165118434) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
PubChem CID165118434
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(C2=CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2/c13-12(14,15)10-7-9(1-2-11(10)16)8-3-5-17-6-4-8/h1-3,7,17H,4-6,16H2
InChIKeyKXHPZNBHQJWWHL-UHFFFAOYSA-N
XLogP2.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
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 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline (CID 165118434) is 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline is Nc1ccc(C2=CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline?
The InChIKey is KXHPZNBHQJWWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-12(14,15)10-7-9(1-2-11(10)16)8-3-5-17-6-4-8/h1-3,7,17H,4-6,16H2.
What are the key properties of 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline?
4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline has a molecular weight of 242.24 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 165118434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).