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

C14H15F3N2O4 — CID 52744746

IUPACmethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C14H15F3N2O4/c1-23-13(20)9-4-6-18(7-5-9)12-3-2-10(19(21)22)8-11(12)14(15,16)17/h2-3,8-9H,4-7H2,1H3
InChIKeyVGRKFSLYLKFJSO-UHFFFAOYSA-N
MW332.28 g/mol
LogP3.00
Rot. Bonds3

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

methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 52744746) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID52744746
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Namemethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C14H15F3N2O4/c1-23-13(20)9-4-6-18(7-5-9)12-3-2-10(19(21)22)8-11(12)14(15,16)17/h2-3,8-9H,4-7H2,1H3
InChIKeyVGRKFSLYLKFJSO-UHFFFAOYSA-N
XLogP3.00
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 52744746) is methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is VGRKFSLYLKFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-23-13(20)9-4-6-18(7-5-9)12-3-2-10(19(21)22)8-11(12)14(15,16)17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 52744746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).