3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane

C17H22F3N3O2 — CID 133341418

IUPAC3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)N1C2CCC1CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIInChI=1S/C17H22F3N3O2/c1-11(2)22-12-3-4-14(22)10-21(8-7-12)13-5-6-16(23(24)25)15(9-13)17(18,19)20/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3
InChIKeyHJZQKOKEQXMGAX-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.07
Rot. Bonds3

About 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane

3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133341418) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133341418
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)N1C2CCC1CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIInChI=1S/C17H22F3N3O2/c1-11(2)22-12-3-4-14(22)10-21(8-7-12)13-5-6-16(23(24)25)15(9-13)17(18,19)20/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3
InChIKeyHJZQKOKEQXMGAX-UHFFFAOYSA-N
XLogP4.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677
(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 133395983
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354781
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
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
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 122430718

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane (CID 133341418) is 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane is CC(C)N1C2CCC1CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2.
What is the InChIKey of 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is HJZQKOKEQXMGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-11(2)22-12-3-4-14(22)10-21(8-7-12)13-5-6-16(23(24)25)15(9-13)17(18,19)20/h5-6,9,11-12,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane?
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 357.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133341418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).