4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile

C12H12F2N2O2S — CID 107934013

IUPAC4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NCC2CCCS2(=O)=O)c(F)c1F
InChIInChI=1S/C12H12F2N2O2S/c13-11-8(6-15)3-4-10(12(11)14)16-7-9-2-1-5-19(9,17)18/h3-4,9,16H,1-2,5,7H2
InChIKeyHJKSIHGVJPVWHG-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.83
Rot. Bonds3

About 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile

4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile (PubChem CID 107934013) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile
PubChem CID107934013
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NCC2CCCS2(=O)=O)c(F)c1F
InChIInChI=1S/C12H12F2N2O2S/c13-11-8(6-15)3-4-10(12(11)14)16-7-9-2-1-5-19(9,17)18/h3-4,9,16H,1-2,5,7H2
InChIKeyHJKSIHGVJPVWHG-UHFFFAOYSA-N
XLogP1.83
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile (CID 107934013) is 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile is N#Cc1ccc(NCC2CCCS2(=O)=O)c(F)c1F.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile?
The InChIKey is HJKSIHGVJPVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c13-11-8(6-15)3-4-10(12(11)14)16-7-9-2-1-5-19(9,17)18/h3-4,9,16H,1-2,5,7H2.
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile?
4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile has a molecular weight of 286.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methylamino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107934013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).