(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one

C7H9Cl2F2NO — CID 88949613

IUPAC(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one
SMILES[2H]C([2H])(Cl)N1C[C@@H](CC(F)(F)Cl)CC1=O
InChIInChI=1S/C7H9Cl2F2NO/c8-4-12-3-5(1-6(12)13)2-7(9,10)11/h5H,1-4H2/t5-/m1/s1/i4D2
InChIKeyCGMARLLZXBODJX-IEJGYHECSA-N
MW234.07 g/mol
LogP2.25
Rot. Bonds3

About (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one

(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one (PubChem CID 88949613) has the molecular formula C7H9Cl2F2NO and a molecular weight of 234.07 g/mol. Its IUPAC name is (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one
PubChem CID88949613
Molecular FormulaC7H9Cl2F2NO
Molecular Weight234.07 g/mol
Exact Mass233.02
IUPAC Name(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one
SMILES[2H]C([2H])(Cl)N1C[C@@H](CC(F)(F)Cl)CC1=O
InChIInChI=1S/C7H9Cl2F2NO/c8-4-12-3-5(1-6(12)13)2-7(9,10)11/h5H,1-4H2/t5-/m1/s1/i4D2
InChIKeyCGMARLLZXBODJX-IEJGYHECSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.07
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one (CID 88949613) is (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one is [2H]C([2H])(Cl)N1C[C@@H](CC(F)(F)Cl)CC1=O.
What is the InChIKey of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one?
The InChIKey is CGMARLLZXBODJX-IEJGYHECSA-N. The full InChI is InChI=1S/C7H9Cl2F2NO/c8-4-12-3-5(1-6(12)13)2-7(9,10)11/h5H,1-4H2/t5-/m1/s1/i4D2.
What are the key properties of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one?
(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one has a molecular weight of 234.07 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 88949613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).