1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine

C11H11ClF3NO — CID 123919378

IUPAC1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
SMILESFC(F)(F)Oc1ccc(N2CCCC2)cc1Cl
InChIInChI=1S/C11H11ClF3NO/c12-9-7-8(16-5-1-2-6-16)3-4-10(9)17-11(13,14)15/h3-4,7H,1-2,5-6H2
InChIKeyWKLHEXJWKRIESL-UHFFFAOYSA-N
MW265.66 g/mol
LogP3.84
Rot. Bonds2

About 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine

1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine (PubChem CID 123919378) has the molecular formula C11H11ClF3NO and a molecular weight of 265.66 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
PubChem CID123919378
Molecular FormulaC11H11ClF3NO
Molecular Weight265.66 g/mol
Exact Mass265.05
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
SMILESFC(F)(F)Oc1ccc(N2CCCC2)cc1Cl
InChIInChI=1S/C11H11ClF3NO/c12-9-7-8(16-5-1-2-6-16)3-4-10(9)17-11(13,14)15/h3-4,7H,1-2,5-6H2
InChIKeyWKLHEXJWKRIESL-UHFFFAOYSA-N
XLogP3.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine (CID 123919378) is 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine is FC(F)(F)Oc1ccc(N2CCCC2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine?
The InChIKey is WKLHEXJWKRIESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO/c12-9-7-8(16-5-1-2-6-16)3-4-10(9)17-11(13,14)15/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine?
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine has a molecular weight of 265.66 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine is sourced from PubChem (CID 123919378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).