1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine

C14H17BrF3NO — CID 67550700

IUPAC1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine
SMILESCC(COc1cc(C(F)(F)F)ccc1Br)N1CCCC1
InChIInChI=1S/C14H17BrF3NO/c1-10(19-6-2-3-7-19)9-20-13-8-11(14(16,17)18)4-5-12(13)15/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyPVTODQQLSUMJEO-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.33
Rot. Bonds4

About 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine

1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine (PubChem CID 67550700) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine
PubChem CID67550700
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine
SMILESCC(COc1cc(C(F)(F)F)ccc1Br)N1CCCC1
InChIInChI=1S/C14H17BrF3NO/c1-10(19-6-2-3-7-19)9-20-13-8-11(14(16,17)18)4-5-12(13)15/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyPVTODQQLSUMJEO-UHFFFAOYSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine?
The IUPAC name of 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine (CID 67550700) is 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine.
What is the SMILES notation for 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine?
The canonical SMILES for 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine is CC(COc1cc(C(F)(F)F)ccc1Br)N1CCCC1.
What is the InChIKey of 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine?
The InChIKey is PVTODQQLSUMJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-10(19-6-2-3-7-19)9-20-13-8-11(14(16,17)18)4-5-12(13)15/h4-5,8,10H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine?
1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine has a molecular weight of 352.19 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-bromo-5-(trifluoromethyl)phenoxy]propan-2-yl]pyrrolidine is sourced from PubChem (CID 67550700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).