3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one

C6H6Cl2F3NO — CID 71323300

IUPAC3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1C(Cl)C(CCl)CN1C(F)(F)F
InChIInChI=1S/C6H6Cl2F3NO/c7-1-3-2-12(6(9,10)11)5(13)4(3)8/h3-4H,1-2H2
InChIKeyNVGAIRUMTXZLMZ-UHFFFAOYSA-N
MW236.02 g/mol
LogP1.81
Rot. Bonds1

About 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one

3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 71323300) has the molecular formula C6H6Cl2F3NO and a molecular weight of 236.02 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
PubChem CID71323300
Molecular FormulaC6H6Cl2F3NO
Molecular Weight236.02 g/mol
Exact Mass234.98
IUPAC Name3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1C(Cl)C(CCl)CN1C(F)(F)F
InChIInChI=1S/C6H6Cl2F3NO/c7-1-3-2-12(6(9,10)11)5(13)4(3)8/h3-4H,1-2H2
InChIKeyNVGAIRUMTXZLMZ-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 57287851
4-(2-Chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one
CID 67117084
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-(chloromethyl)pyrrolidin-2-one
CID 67117253
(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one
CID 88949613
3-Chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one
CID 141458910
3-Chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one;molecular fluorine
CID 155797003
4-(Chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 174283236
1-[3-(Chloromethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 63395913
1-[3-(Chloromethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 65715456
2-Chloro-1-(3-(difluoromethyl)pyrrolidin-1-yl)ethan-1-one
CID 121201140
2-Chloro-1-(3-(difluoromethyl)pyrrolidin-1-yl)butan-1-one
CID 121201142
2-Chloro-1-(3-(trifluoromethyl)pyrrolidin-1-yl)butan-1-one
CID 121201185

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one (CID 71323300) is 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one is O=C1C(Cl)C(CCl)CN1C(F)(F)F.
What is the InChIKey of 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is NVGAIRUMTXZLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F3NO/c7-1-3-2-12(6(9,10)11)5(13)4(3)8/h3-4H,1-2H2.
What are the key properties of 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 236.02 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 71323300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).