4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline

C14H17F3N2O — CID 79689081

IUPAC4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(N2CC3(CCOCC3)C2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-7-10(1-2-12(11)18)19-8-13(9-19)3-5-20-6-4-13/h1-2,7H,3-6,8-9,18H2
InChIKeyMFNIZOMKTSEXLU-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.90
Rot. Bonds1

About 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline

4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline (PubChem CID 79689081) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline
PubChem CID79689081
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline
SMILESNc1ccc(N2CC3(CCOCC3)C2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-7-10(1-2-12(11)18)19-8-13(9-19)3-5-20-6-4-13/h1-2,7H,3-6,8-9,18H2
InChIKeyMFNIZOMKTSEXLU-UHFFFAOYSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.90
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 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline (CID 79689081) is 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline is Nc1ccc(N2CC3(CCOCC3)C2)cc1C(F)(F)F.
What is the InChIKey of 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline?
The InChIKey is MFNIZOMKTSEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)11-7-10(1-2-12(11)18)19-8-13(9-19)3-5-20-6-4-13/h1-2,7H,3-6,8-9,18H2.
What are the key properties of 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline?
4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline has a molecular weight of 286.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 79689081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).