4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile

C12H12F2N2O2S — CID 94812382

IUPAC4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NC[C@@H]2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H12F2N2O2S/c13-10-3-9(5-15)4-11(14)12(10)16-6-8-1-2-19(17,18)7-8/h3-4,8,16H,1-2,6-7H2/t8-/m0/s1
InChIKeySEBRDBZRYVVWJJ-QMMMGPOBSA-N
MW286.30 g/mol
LogP1.68
Rot. Bonds3

About 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile

4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile (PubChem CID 94812382) has the molecular formula C12H12F2N2O2S and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
PubChem CID94812382
Molecular FormulaC12H12F2N2O2S
Molecular Weight286.30 g/mol
Exact Mass286.06
IUPAC Name4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NC[C@@H]2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H12F2N2O2S/c13-10-3-9(5-15)4-11(14)12(10)16-6-8-1-2-19(17,18)7-8/h3-4,8,16H,1-2,6-7H2/t8-/m0/s1
InChIKeySEBRDBZRYVVWJJ-QMMMGPOBSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 83077156
3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
CID 78988384
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 79904407
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
CID 113235309
3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
CID 55160660
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile
CID 61058405
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
N-(2,6-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)methylamino]acetamide
CID 61057772
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile (CID 94812382) is 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(NC[C@@H]2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile?
The InChIKey is SEBRDBZRYVVWJJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F2N2O2S/c13-10-3-9(5-15)4-11(14)12(10)16-6-8-1-2-19(17,18)7-8/h3-4,8,16H,1-2,6-7H2/t8-/m0/s1.
What are the key properties of 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile?
4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile has a molecular weight of 286.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 94812382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).