N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H18F4N2 — CID 115350227

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cc(CNC2CN3CCC2CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F4N2/c16-13-6-10(5-12(7-13)15(17,18)19)8-20-14-9-21-3-1-11(14)2-4-21/h5-7,11,14,20H,1-4,8-9H2
InChIKeyGYJQGFXDBLGLTG-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.03
Rot. Bonds3

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 115350227) has the molecular formula C15H18F4N2 and a molecular weight of 302.31 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID115350227
Molecular FormulaC15H18F4N2
Molecular Weight302.31 g/mol
Exact Mass302.14
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1cc(CNC2CN3CCC2CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C15H18F4N2/c16-13-6-10(5-12(7-13)15(17,18)19)8-20-14-9-21-3-1-11(14)2-4-21/h5-7,11,14,20H,1-4,8-9H2
InChIKeyGYJQGFXDBLGLTG-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 115282910
N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115980294
N-[[4-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364574
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylcycloheptan-1-amine
CID 115350673
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexan-1-ol
CID 103845476
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-2-one
CID 115282854
N-[(4-bromothiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43123617

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 115350227) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1cc(CNC2CN3CCC2CC3)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is GYJQGFXDBLGLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2/c16-13-6-10(5-12(7-13)15(17,18)19)8-20-14-9-21-3-1-11(14)2-4-21/h5-7,11,14,20H,1-4,8-9H2.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 302.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 115350227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).