1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one

C11H11ClF2N2O — CID 168509375

IUPAC1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1c(F)cc(F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H11ClF2N2O/c12-4-6-1-10(17)16(5-6)9-3-7(13)2-8(14)11(9)15/h2-3,6H,1,4-5,15H2
InChIKeyNRSXSFVNXCAYLJ-UHFFFAOYSA-N
MW260.67 g/mol
LogP2.14
Rot. Bonds2

About 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509375) has the molecular formula C11H11ClF2N2O and a molecular weight of 260.67 g/mol. Its IUPAC name is 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509375
Molecular FormulaC11H11ClF2N2O
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1c(F)cc(F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H11ClF2N2O/c12-4-6-1-10(17)16(5-6)9-3-7(13)2-8(14)11(9)15/h2-3,6H,1,4-5,15H2
InChIKeyNRSXSFVNXCAYLJ-UHFFFAOYSA-N
XLogP2.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509368
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509375) is 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one is Nc1c(F)cc(F)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is NRSXSFVNXCAYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2O/c12-4-6-1-10(17)16(5-6)9-3-7(13)2-8(14)11(9)15/h2-3,6H,1,4-5,15H2.
What are the key properties of 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 260.67 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).