(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine

C12H12BrF3N2O2 — CID 150082103

IUPAC(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(Br)c(CN2CCC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2O2/c13-10-4-3-9(18(19)20)6-8(10)7-17-5-1-2-11(17)12(14,15)16/h3-4,6,11H,1-2,5,7H2/t11-/m0/s1
InChIKeyDRMDYXJUYXMXMU-NSHDSACASA-N
MW353.14 g/mol
LogP3.88
Rot. Bonds3

About (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine

(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine (PubChem CID 150082103) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine
PubChem CID150082103
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(Br)c(CN2CCC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2O2/c13-10-4-3-9(18(19)20)6-8(10)7-17-5-1-2-11(17)12(14,15)16/h3-4,6,11H,1-2,5,7H2/t11-/m0/s1
InChIKeyDRMDYXJUYXMXMU-NSHDSACASA-N
XLogP3.88
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.88
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 (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine 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 (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine (CID 150082103) is (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine is O=[N+]([O-])c1ccc(Br)c(CN2CCC[C@H]2C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine?
The InChIKey is DRMDYXJUYXMXMU-NSHDSACASA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c13-10-4-3-9(18(19)20)6-8(10)7-17-5-1-2-11(17)12(14,15)16/h3-4,6,11H,1-2,5,7H2/t11-/m0/s1.
What are the key properties of (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine?
(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine has a molecular weight of 353.14 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 150082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).