N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine

C13H15F3N2 — CID 55210890

IUPACN-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cc(F)c(NC2CN3CCC2CC3)cc1F
InChIInChI=1S/C13H15F3N2/c14-9-5-11(16)12(6-10(9)15)17-13-7-18-3-1-8(13)2-4-18/h5-6,8,13,17H,1-4,7H2
InChIKeyVGEIGIOODQGNPK-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.61
Rot. Bonds2

About N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 55210890) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID55210890
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC NameN-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cc(F)c(NC2CN3CCC2CC3)cc1F
InChIInChI=1S/C13H15F3N2/c14-9-5-11(16)12(6-10(9)15)17-13-7-18-3-1-8(13)2-4-18/h5-6,8,13,17H,1-4,7H2
InChIKeyVGEIGIOODQGNPK-UHFFFAOYSA-N
XLogP2.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-bromo-5-fluorobenzene-1,2-diamine
CID 116735363
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
CID 43115487
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-6-fluorobenzoic acid
CID 79523086
N-(2-ethoxy-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43730192
5-(1-azabicyclo[2.2.2]octan-3-ylamino)naphthalen-1-ol
CID 43743060
N-(2,4,6-trimethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 60924563
2-amino-5-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-4-carboxylic acid
CID 114194748
N-(2-ethylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121623
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152
N-(2-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43684279
N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 55210890) is N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine is Fc1cc(F)c(NC2CN3CCC2CC3)cc1F.
What is the InChIKey of N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is VGEIGIOODQGNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c14-9-5-11(16)12(6-10(9)15)17-13-7-18-3-1-8(13)2-4-18/h5-6,8,13,17H,1-4,7H2.
What are the key properties of N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 256.27 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trifluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 55210890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).