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

C13H14F3N3O3 — CID 2883112

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)18-5-3-8(4-6-18)12(17)20/h1-2,7-8H,3-6H2,(H2,17,20)
InChIKeyXDLPTRXKGJMEAX-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.32
Rot. Bonds3

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

1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 2883112) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID2883112
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)18-5-3-8(4-6-18)12(17)20/h1-2,7-8H,3-6H2,(H2,17,20)
InChIKeyXDLPTRXKGJMEAX-UHFFFAOYSA-N
XLogP2.32
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 2883112) is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is XDLPTRXKGJMEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)9-1-2-10(11(7-9)19(21)22)18-5-3-8(4-6-18)12(17)20/h1-2,7-8H,3-6H2,(H2,17,20).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 317.27 g/mol, XLogP of 2.32, 3 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-4-carboxamide is sourced from PubChem (CID 2883112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).