3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one

C6H6Cl2F3NO — CID 141458910

IUPAC3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1NCC(CCl)C1(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl2F3NO/c7-1-3-2-12-4(13)5(3,8)6(9,10)11/h3H,1-2H2,(H,12,13)
InChIKeyUBAMNCDNPFJQEN-UHFFFAOYSA-N
MW236.02 g/mol
LogP1.51
Rot. Bonds1

About 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one

3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 141458910) has the molecular formula C6H6Cl2F3NO and a molecular weight of 236.02 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one
PubChem CID141458910
Molecular FormulaC6H6Cl2F3NO
Molecular Weight236.02 g/mol
Exact Mass234.98
IUPAC Name3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1NCC(CCl)C1(Cl)C(F)(F)F
InChIInChI=1S/C6H6Cl2F3NO/c7-1-3-2-12-4(13)5(3,8)6(9,10)11/h3H,1-2H2,(H,12,13)
InChIKeyUBAMNCDNPFJQEN-UHFFFAOYSA-N
XLogP1.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 51.51
H-Bond Donors ≤ 51
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 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one (CID 141458910) is 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one is O=C1NCC(CCl)C1(Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is UBAMNCDNPFJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F3NO/c7-1-3-2-12-4(13)5(3,8)6(9,10)11/h3H,1-2H2,(H,12,13).
What are the key properties of 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one?
3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 236.02 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 141458910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).