1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine

C17H24F3N3O2 — CID 158564580

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
SMILESC1CCNCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C12H13F3N2O2.C5H11N/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16;1-2-4-6-5-3-1/h4-5,8H,1-3,6-7H2;6H,1-5H2
InChIKeyHRHSNTSRDKHWTF-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.36
Rot. Bonds2

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

1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine (PubChem CID 158564580) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
PubChem CID158564580
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
SMILESC1CCNCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C12H13F3N2O2.C5H11N/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16;1-2-4-6-5-3-1/h4-5,8H,1-3,6-7H2;6H,1-5H2
InChIKeyHRHSNTSRDKHWTF-UHFFFAOYSA-N
XLogP4.36
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
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
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine (CID 158564580) is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine is C1CCNCC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine?
The InChIKey is HRHSNTSRDKHWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2.C5H11N/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16;1-2-4-6-5-3-1/h4-5,8H,1-3,6-7H2;6H,1-5H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine?
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine has a molecular weight of 359.39 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine is sourced from PubChem (CID 158564580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).