[4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine

C16H21F3N2O — CID 135192854

IUPAC[4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine
SMILESNCc1ccc(N2CCC3(CC2)CC(OC(F)(F)F)C3)cc1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)22-14-9-15(10-14)5-7-21(8-6-15)13-3-1-12(11-20)2-4-13/h1-4,14H,5-11,20H2
InChIKeyJWMFYWTUCVALGK-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.43
Rot. Bonds3

About [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine

[4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine (PubChem CID 135192854) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine
PubChem CID135192854
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name[4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine
SMILESNCc1ccc(N2CCC3(CC2)CC(OC(F)(F)F)C3)cc1
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)22-14-9-15(10-14)5-7-21(8-6-15)13-3-1-12(11-20)2-4-13/h1-4,14H,5-11,20H2
InChIKeyJWMFYWTUCVALGK-UHFFFAOYSA-N
XLogP3.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine?
The IUPAC name of [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine (CID 135192854) is [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine?
The canonical SMILES for [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine is NCc1ccc(N2CCC3(CC2)CC(OC(F)(F)F)C3)cc1.
What is the InChIKey of [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine?
The InChIKey is JWMFYWTUCVALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c17-16(18,19)22-14-9-15(10-14)5-7-21(8-6-15)13-3-1-12(11-20)2-4-13/h1-4,14H,5-11,20H2.
What are the key properties of [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine?
[4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine has a molecular weight of 314.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(trifluoromethoxy)-7-azaspiro[3.5]nonan-7-yl]phenyl]methanamine is sourced from PubChem (CID 135192854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).