N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline

C14H16F3N3 — CID 134106080

IUPACN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1N/N=C1/CN2CCC1CC2
InChIInChI=1S/C14H16F3N3/c15-14(16,17)11-3-1-2-4-12(11)18-19-13-9-20-7-5-10(13)6-8-20/h1-4,10,18H,5-9H2/b19-13-
InChIKeyODKSOMXNSSMPAH-UYRXBGFRSA-N
MW283.30 g/mol
LogP3.20
Rot. Bonds2

About N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline

N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline (PubChem CID 134106080) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline
PubChem CID134106080
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1N/N=C1/CN2CCC1CC2
InChIInChI=1S/C14H16F3N3/c15-14(16,17)11-3-1-2-4-12(11)18-19-13-9-20-7-5-10(13)6-8-20/h1-4,10,18H,5-9H2/b19-13-
InChIKeyODKSOMXNSSMPAH-UYRXBGFRSA-N
XLogP3.20
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline (CID 134106080) is N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1N/N=C1/CN2CCC1CC2.
What is the InChIKey of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline?
The InChIKey is ODKSOMXNSSMPAH-UYRXBGFRSA-N. The full InChI is InChI=1S/C14H16F3N3/c15-14(16,17)11-3-1-2-4-12(11)18-19-13-9-20-7-5-10(13)6-8-20/h1-4,10,18H,5-9H2/b19-13-.
What are the key properties of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline?
N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline has a molecular weight of 283.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 134106080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).