3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine

C15H19ClF3NO — CID 66848899

IUPAC3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine
SMILESCC(C)C(Oc1ccc(Cl)cc1C(F)(F)F)C1CCNC1
InChIInChI=1S/C15H19ClF3NO/c1-9(2)14(10-5-6-20-8-10)21-13-4-3-11(16)7-12(13)15(17,18)19/h3-4,7,9-10,14,20H,5-6,8H2,1-2H3
InChIKeyDUEJQLJXJNXCQC-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.37
Rot. Bonds4

About 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine

3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine (PubChem CID 66848899) has the molecular formula C15H19ClF3NO and a molecular weight of 321.77 g/mol. Its IUPAC name is 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine.

Molecular Properties

Compound Name3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine
PubChem CID66848899
Molecular FormulaC15H19ClF3NO
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC Name3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine
SMILESCC(C)C(Oc1ccc(Cl)cc1C(F)(F)F)C1CCNC1
InChIInChI=1S/C15H19ClF3NO/c1-9(2)14(10-5-6-20-8-10)21-13-4-3-11(16)7-12(13)15(17,18)19/h3-4,7,9-10,14,20H,5-6,8H2,1-2H3
InChIKeyDUEJQLJXJNXCQC-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine?
The IUPAC name of 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine (CID 66848899) is 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine.
What is the SMILES notation for 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine?
The canonical SMILES for 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine is CC(C)C(Oc1ccc(Cl)cc1C(F)(F)F)C1CCNC1.
What is the InChIKey of 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine?
The InChIKey is DUEJQLJXJNXCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3NO/c1-9(2)14(10-5-6-20-8-10)21-13-4-3-11(16)7-12(13)15(17,18)19/h3-4,7,9-10,14,20H,5-6,8H2,1-2H3.
What are the key properties of 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine?
3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine has a molecular weight of 321.77 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine is sourced from PubChem (CID 66848899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).