2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane

C12H13F3N2O — CID 135192815

IUPAC2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11/h1-4,16H,5-8H2
InChIKeyMSJWGOJMZFDRFY-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.99
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane

2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 135192815) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane
PubChem CID135192815
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11/h1-4,16H,5-8H2
InChIKeyMSJWGOJMZFDRFY-UHFFFAOYSA-N
XLogP1.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
4-deuterio-1-[4-(trifluoromethoxy)phenyl]piperidine
CID 175691853
N-chloro-1-phenylmethanamine;2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane
CID 157288850
8-methoxy-8-(2-methoxyethyl)-2-[4-(trifluoromethoxy)phenyl]-2-azaspiro[4.5]decane
CID 66577922
tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
CID 161147767
3-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]piperidine
CID 162686588
(S)-(4-pyrrolidin-1-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171252024
1-hydroxy-3-[4-(trifluoromethoxy)phenyl]-2H-triazole
CID 23048508
ethane;1-[4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 142618828
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
1-[4-(trifluoromethoxy)phenyl]pyrazolidine
CID 141290039
4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-(trifluoromethoxy)quinazoline
CID 175930530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane (CID 135192815) is 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane is FC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is MSJWGOJMZFDRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11/h1-4,16H,5-8H2.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 258.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 135192815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).