2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone

C14H13F6NO — CID 134917960

IUPAC2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C14H13F6NO/c15-13(16,17)10-4-3-9(11(8-10)14(18,19)20)7-12(22)21-5-1-2-6-21/h3-4,8H,1-2,5-7H2
InChIKeyOQJGYUHGSSABPA-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.89
Rot. Bonds2

About 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone

2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 134917960) has the molecular formula C14H13F6NO and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID134917960
Molecular FormulaC14H13F6NO
Molecular Weight325.25 g/mol
Exact Mass325.09
IUPAC Name2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCCC1
InChIInChI=1S/C14H13F6NO/c15-13(16,17)10-4-3-9(11(8-10)14(18,19)20)7-12(22)21-5-1-2-6-21/h3-4,8H,1-2,5-7H2
InChIKeyOQJGYUHGSSABPA-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone (CID 134917960) is 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCCC1.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OQJGYUHGSSABPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO/c15-13(16,17)10-4-3-9(11(8-10)14(18,19)20)7-12(22)21-5-1-2-6-21/h3-4,8H,1-2,5-7H2.
What are the key properties of 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone?
2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 325.25 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 134917960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).