1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one

C12H12Cl2FNO — CID 168508474

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1Cc1cccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FNO/c13-5-8-4-11(17)16(6-8)7-9-2-1-3-10(15)12(9)14/h1-3,8H,4-7H2
InChIKeyRVJBRGBDFWEMCZ-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.07
Rot. Bonds3

About 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one

1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508474) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508474
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1Cc1cccc(F)c1Cl
InChIInChI=1S/C12H12Cl2FNO/c13-5-8-4-11(17)16(6-8)7-9-2-1-3-10(15)12(9)14/h1-3,8H,4-7H2
InChIKeyRVJBRGBDFWEMCZ-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.07
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

1-[(2-chloro-3-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718393
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(aminomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168660373
1-[(2,3-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663225
4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
4-(chloromethyl)-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidin-2-one
CID 168508472
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168685468
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
3-(2-chloroethyl)-1-[(2-chloro-3-fluorophenyl)methyl]piperidine
CID 112654364
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one (CID 168508474) is 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is RVJBRGBDFWEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c13-5-8-4-11(17)16(6-8)7-9-2-1-3-10(15)12(9)14/h1-3,8H,4-7H2.
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one?
1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 276.14 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).