4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H11ClF3NO — CID 14698919

IUPAC4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO/c13-6-8-4-11(18)17(7-8)10-3-1-2-9(5-10)12(14,15)16/h1-3,5,8H,4,6-7H2
InChIKeyFFGXMINCIXVPOW-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.30
Rot. Bonds2

About 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 14698919) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID14698919
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO/c13-6-8-4-11(18)17(7-8)10-3-1-2-9(5-10)12(14,15)16/h1-3,5,8H,4,6-7H2
InChIKeyFFGXMINCIXVPOW-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 14698919) is 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is FFGXMINCIXVPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-6-8-4-11(18)17(7-8)10-3-1-2-9(5-10)12(14,15)16/h1-3,5,8H,4,6-7H2.
What are the key properties of 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 277.67 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 14698919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).