(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine

C16H19BrF3NO — CID 129049620

IUPAC(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine
SMILESC=C[C@@H]1CCN(CCCOc2cccc(Br)c2C(F)(F)F)C1
InChIInChI=1S/C16H19BrF3NO/c1-2-12-7-9-21(11-12)8-4-10-22-14-6-3-5-13(17)15(14)16(18,19)20/h2-3,5-6,12H,1,4,7-11H2/t12-/m1/s1
InChIKeyILLLPVALEMPGDV-GFCCVEGCSA-N
MW378.23 g/mol
LogP4.74
Rot. Bonds6

About (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine

(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine (PubChem CID 129049620) has the molecular formula C16H19BrF3NO and a molecular weight of 378.23 g/mol. Its IUPAC name is (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine.

Molecular Properties

Compound Name(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine
PubChem CID129049620
Molecular FormulaC16H19BrF3NO
Molecular Weight378.23 g/mol
Exact Mass377.06
IUPAC Name(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine
SMILESC=C[C@@H]1CCN(CCCOc2cccc(Br)c2C(F)(F)F)C1
InChIInChI=1S/C16H19BrF3NO/c1-2-12-7-9-21(11-12)8-4-10-22-14-6-3-5-13(17)15(14)16(18,19)20/h2-3,5-6,12H,1,4,7-11H2/t12-/m1/s1
InChIKeyILLLPVALEMPGDV-GFCCVEGCSA-N
XLogP4.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine?
The IUPAC name of (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine (CID 129049620) is (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine.
What is the SMILES notation for (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine?
The canonical SMILES for (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine is C=C[C@@H]1CCN(CCCOc2cccc(Br)c2C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine?
The InChIKey is ILLLPVALEMPGDV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19BrF3NO/c1-2-12-7-9-21(11-12)8-4-10-22-14-6-3-5-13(17)15(14)16(18,19)20/h2-3,5-6,12H,1,4,7-11H2/t12-/m1/s1.
What are the key properties of (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine?
(3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine has a molecular weight of 378.23 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]-3-ethenylpyrrolidine is sourced from PubChem (CID 129049620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).