3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one

C6H5Cl3F3NO — CID 57287851

IUPAC3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1N(C(F)(F)F)CC(CCl)C1(Cl)Cl
InChIInChI=1S/C6H5Cl3F3NO/c7-1-3-2-13(6(10,11)12)4(14)5(3,8)9/h3H,1-2H2
InChIKeyDZCZYSIZIGKVQP-UHFFFAOYSA-N
MW270.47 g/mol
LogP2.38
Rot. Bonds1

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

3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 57287851) has the molecular formula C6H5Cl3F3NO and a molecular weight of 270.47 g/mol. Its IUPAC name is 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
PubChem CID57287851
Molecular FormulaC6H5Cl3F3NO
Molecular Weight270.47 g/mol
Exact Mass268.94
IUPAC Name3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
SMILESO=C1N(C(F)(F)F)CC(CCl)C1(Cl)Cl
InChIInChI=1S/C6H5Cl3F3NO/c7-1-3-2-13(6(10,11)12)4(14)5(3,8)9/h3H,1-2H2
InChIKeyDZCZYSIZIGKVQP-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 52.38
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-Chloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 71323300
3-Chloro-4-(chloromethyl)-3-(trifluoromethyl)pyrrolidin-2-one
CID 141458910
4-(Chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one
CID 174283236
1-[3-(Chloromethyl)pyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 65715456
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
(2S)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129499178
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129499180
(2R)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129499181
(2S)-2-chloro-1-[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129499183
(2S)-2-chloro-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129500861
(2R)-2-chloro-1-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129500868

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one (CID 57287851) is 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one is O=C1N(C(F)(F)F)CC(CCl)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is DZCZYSIZIGKVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3F3NO/c7-1-3-2-13(6(10,11)12)4(14)5(3,8)9/h3H,1-2H2.
What are the key properties of 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one?
3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 270.47 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4-(chloromethyl)-1-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 57287851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).