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

C12H11ClF3NO — CID 168509216

IUPAC4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c13-6-8-5-11(18)17(7-8)10-4-2-1-3-9(10)12(14,15)16/h1-4,8H,5-7H2
InChIKeyVTRSVOPNBGVNAN-UHFFFAOYSA-N
MW277.67 g/mol
LogP3.30
Rot. Bonds2

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

4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168509216) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168509216
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H11ClF3NO/c13-6-8-5-11(18)17(7-8)10-4-2-1-3-9(10)12(14,15)16/h1-4,8H,5-7H2
InChIKeyVTRSVOPNBGVNAN-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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Related Compounds

4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168509083
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674206
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168509216) is 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccccc1C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is VTRSVOPNBGVNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-6-8-5-11(18)17(7-8)10-4-2-1-3-9(10)12(14,15)16/h1-4,8H,5-7H2.
What are the key properties of 4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(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-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168509216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).