1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine

C13H17FN2O2 — CID 2877341

IUPAC1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine
SMILESCc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O2/c1-9-3-5-15(6-4-9)13-7-10(2)12(16(17)18)8-11(13)14/h7-9H,3-6H2,1-2H3
InChIKeyPAKQCVNCHGZBMU-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.28
Rot. Bonds2

About 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine

1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine (PubChem CID 2877341) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine.

Molecular Properties

Compound Name1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine
PubChem CID2877341
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine
SMILESCc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O2/c1-9-3-5-15(6-4-9)13-7-10(2)12(16(17)18)8-11(13)14/h7-9H,3-6H2,1-2H3
InChIKeyPAKQCVNCHGZBMU-UHFFFAOYSA-N
XLogP3.28
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine?
The IUPAC name of 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine (CID 2877341) is 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine.
What is the SMILES notation for 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine?
The canonical SMILES for 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine is Cc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine?
The InChIKey is PAKQCVNCHGZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9-3-5-15(6-4-9)13-7-10(2)12(16(17)18)8-11(13)14/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine?
1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine has a molecular weight of 252.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methyl-4-nitrophenyl)-4-methylpiperidine is sourced from PubChem (CID 2877341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).