2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine

C18H18F3NO — CID 21364516

IUPAC2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
SMILESCc1ccc(Oc2ccc(C(F)(F)F)cc2)c(C2CCCN2)c1
InChIInChI=1S/C18H18F3NO/c1-12-4-9-17(15(11-12)16-3-2-10-22-16)23-14-7-5-13(6-8-14)18(19,20)21/h4-9,11,16,22H,2-3,10H2,1H3
InChIKeyFLVXNMOJUDJUMV-UHFFFAOYSA-N
MW321.34 g/mol
LogP5.23
Rot. Bonds3

About 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine

2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine (PubChem CID 21364516) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
PubChem CID21364516
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
SMILESCc1ccc(Oc2ccc(C(F)(F)F)cc2)c(C2CCCN2)c1
InChIInChI=1S/C18H18F3NO/c1-12-4-9-17(15(11-12)16-3-2-10-22-16)23-14-7-5-13(6-8-14)18(19,20)21/h4-9,11,16,22H,2-3,10H2,1H3
InChIKeyFLVXNMOJUDJUMV-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
The IUPAC name of 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine (CID 21364516) is 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine.
What is the SMILES notation for 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
The canonical SMILES for 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine is Cc1ccc(Oc2ccc(C(F)(F)F)cc2)c(C2CCCN2)c1.
What is the InChIKey of 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
The InChIKey is FLVXNMOJUDJUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-12-4-9-17(15(11-12)16-3-2-10-22-16)23-14-7-5-13(6-8-14)18(19,20)21/h4-9,11,16,22H,2-3,10H2,1H3.
What are the key properties of 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine has a molecular weight of 321.34 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine is sourced from PubChem (CID 21364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).