2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline

C12H13F3N2 — CID 79689199

IUPAC2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CC2(CC2)C1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)8-1-2-10(9(16)5-8)17-6-11(7-17)3-4-11/h1-2,5H,3-4,6-7,16H2
InChIKeyAJVZRXPZHGSEFJ-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.89
Rot. Bonds1

About 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline

2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline (PubChem CID 79689199) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline
PubChem CID79689199
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CC2(CC2)C1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)8-1-2-10(9(16)5-8)17-6-11(7-17)3-4-11/h1-2,5H,3-4,6-7,16H2
InChIKeyAJVZRXPZHGSEFJ-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.89
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 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline (CID 79689199) is 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1N1CC2(CC2)C1.
What is the InChIKey of 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline?
The InChIKey is AJVZRXPZHGSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-12(14,15)8-1-2-10(9(16)5-8)17-6-11(7-17)3-4-11/h1-2,5H,3-4,6-7,16H2.
What are the key properties of 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline?
2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline has a molecular weight of 242.24 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79689199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).