3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile

C12H10ClFN2O — CID 168508728

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H10ClFN2O/c13-5-9-4-12(17)16(7-9)11-3-8(6-15)1-2-10(11)14/h1-3,9H,4-5,7H2
InChIKeyCBTSAUYHTXCLTP-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.29
Rot. Bonds2

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (PubChem CID 168508728) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
PubChem CID168508728
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H10ClFN2O/c13-5-9-4-12(17)16(7-9)11-3-8(6-15)1-2-10(11)14/h1-3,9H,4-5,7H2
InChIKeyCBTSAUYHTXCLTP-UHFFFAOYSA-N
XLogP2.29
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168508590
4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile (CID 168508728) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
The InChIKey is CBTSAUYHTXCLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c13-5-9-4-12(17)16(7-9)11-3-8(6-15)1-2-10(11)14/h1-3,9H,4-5,7H2.
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile has a molecular weight of 252.68 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 168508728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).