1-[2-nitro-4-(trifluoromethyl)phenyl]azonane

C15H19F3N2O2 — CID 58180864

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCCCCC1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)12-7-8-13(14(11-12)20(21)22)19-9-5-3-1-2-4-6-10-19/h7-8,11H,1-6,9-10H2
InChIKeyOHLFMNYOHVIUKW-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.77
Rot. Bonds2

About 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane

1-[2-nitro-4-(trifluoromethyl)phenyl]azonane (PubChem CID 58180864) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
PubChem CID58180864
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCCCCC1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)12-7-8-13(14(11-12)20(21)22)19-9-5-3-1-2-4-6-10-19/h7-8,11H,1-6,9-10H2
InChIKeyOHLFMNYOHVIUKW-UHFFFAOYSA-N
XLogP4.77
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.77
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'}

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
1H-azepine;1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
CID 158288495
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane (CID 58180864) is 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCCCCC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane?
The InChIKey is OHLFMNYOHVIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)12-7-8-13(14(11-12)20(21)22)19-9-5-3-1-2-4-6-10-19/h7-8,11H,1-6,9-10H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane?
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane has a molecular weight of 316.32 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]azonane is sourced from PubChem (CID 58180864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).