N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline

C15H15F6N3 — CID 134102696

IUPACN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(N/N=C2/CN3CCC2CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6N3/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)22-23-13-8-24-3-1-9(13)2-4-24/h5-7,9,22H,1-4,8H2/b23-13-
InChIKeyCBCMIIVWOGFUPM-QRVIBDJDSA-N
MW351.29 g/mol
LogP4.22
Rot. Bonds2

About N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline

N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline (PubChem CID 134102696) has the molecular formula C15H15F6N3 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline
PubChem CID134102696
Molecular FormulaC15H15F6N3
Molecular Weight351.29 g/mol
Exact Mass351.12
IUPAC NameN-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(N/N=C2/CN3CCC2CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6N3/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)22-23-13-8-24-3-1-9(13)2-4-24/h5-7,9,22H,1-4,8H2/b23-13-
InChIKeyCBCMIIVWOGFUPM-QRVIBDJDSA-N
XLogP4.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.22
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]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline (CID 134102696) is N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline is FC(F)(F)c1cc(N/N=C2/CN3CCC2CC3)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is CBCMIIVWOGFUPM-QRVIBDJDSA-N. The full InChI is InChI=1S/C15H15F6N3/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)22-23-13-8-24-3-1-9(13)2-4-24/h5-7,9,22H,1-4,8H2/b23-13-.
What are the key properties of N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline?
N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 351.29 g/mol, XLogP of 4.22, 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]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 134102696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).