1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine

C12H15FN2O2 — CID 80748110

IUPAC1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O2/c1-12(2)4-3-5-14(12)10-6-9(13)7-11(8-10)15(16)17/h6-8H,3-5H2,1-2H3
InChIKeyMDEUPTVDRMXAML-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.11
Rot. Bonds2

About 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine

1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine (PubChem CID 80748110) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
PubChem CID80748110
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O2/c1-12(2)4-3-5-14(12)10-6-9(13)7-11(8-10)15(16)17/h6-8H,3-5H2,1-2H3
InChIKeyMDEUPTVDRMXAML-UHFFFAOYSA-N
XLogP3.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.11
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'}

Analyze 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine 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-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine (CID 80748110) is 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine is CC1(C)CCCN1c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine?
The InChIKey is MDEUPTVDRMXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-12(2)4-3-5-14(12)10-6-9(13)7-11(8-10)15(16)17/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine?
1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine has a molecular weight of 238.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 80748110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).