2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane

C15H17F3N2O2 — CID 162589013

IUPAC2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1ccc(N2CCCC3CCC2C3)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)13-9-12(5-6-14(13)20(21)22)19-7-1-2-10-3-4-11(19)8-10/h5-6,9-11H,1-4,7-8H2
InChIKeyAODFULMGCDWXIE-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.38
Rot. Bonds2

About 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane

2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane (PubChem CID 162589013) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
PubChem CID162589013
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
SMILESO=[N+]([O-])c1ccc(N2CCCC3CCC2C3)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)13-9-12(5-6-14(13)20(21)22)19-7-1-2-10-3-4-11(19)8-10/h5-6,9-11H,1-4,7-8H2
InChIKeyAODFULMGCDWXIE-UHFFFAOYSA-N
XLogP4.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[2.2.1]heptane;methane;4-methyl-1-nitro-2-(trifluoromethyl)benzene;7-[4-nitro-3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 162214125
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
CID 59410064
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane?
The IUPAC name of 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane (CID 162589013) is 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane.
What is the SMILES notation for 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane?
The canonical SMILES for 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane is O=[N+]([O-])c1ccc(N2CCCC3CCC2C3)cc1C(F)(F)F.
What is the InChIKey of 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane?
The InChIKey is AODFULMGCDWXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)13-9-12(5-6-14(13)20(21)22)19-7-1-2-10-3-4-11(19)8-10/h5-6,9-11H,1-4,7-8H2.
What are the key properties of 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane?
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane has a molecular weight of 314.31 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 162589013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).