1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine

C11H10BrF3N2O3 — CID 168512262

IUPAC1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)cc(Br)c1N1CCCC1
InChIInChI=1S/C11H10BrF3N2O3/c12-8-5-7(20-11(13,14)15)6-9(17(18)19)10(8)16-3-1-2-4-16/h5-6H,1-4H2
InChIKeySYLIELFXRMCNLB-UHFFFAOYSA-N
MW355.11 g/mol
LogP3.86
Rot. Bonds3

About 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine

1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine (PubChem CID 168512262) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
PubChem CID168512262
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)cc(Br)c1N1CCCC1
InChIInChI=1S/C11H10BrF3N2O3/c12-8-5-7(20-11(13,14)15)6-9(17(18)19)10(8)16-3-1-2-4-16/h5-6H,1-4H2
InChIKeySYLIELFXRMCNLB-UHFFFAOYSA-N
XLogP3.86
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-methoxy-6-nitrophenyl)morpholine
CID 50879637
1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
CID 168515363
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
CID 168515536
3-[2-bromo-6-nitro-4-(trifluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556489
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine?
The IUPAC name of 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine (CID 168512262) is 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine is O=[N+]([O-])c1cc(OC(F)(F)F)cc(Br)c1N1CCCC1.
What is the InChIKey of 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine?
The InChIKey is SYLIELFXRMCNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c12-8-5-7(20-11(13,14)15)6-9(17(18)19)10(8)16-3-1-2-4-16/h5-6H,1-4H2.
What are the key properties of 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine?
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine has a molecular weight of 355.11 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine is sourced from PubChem (CID 168512262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).