4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile

C12H13FN2O2S — CID 43179437

IUPAC4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-12-5-9(6-14)1-2-10(12)7-15-11-3-4-18(16,17)8-11/h1-2,5,11,15H,3-4,7-8H2
InChIKeyGCHNBJSPOYPQMO-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.97
Rot. Bonds3

About 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile

4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 43179437) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
PubChem CID43179437
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNC2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C12H13FN2O2S/c13-12-5-9(6-14)1-2-10(12)7-15-11-3-4-18(16,17)8-11/h1-2,5,11,15H,3-4,7-8H2
InChIKeyGCHNBJSPOYPQMO-UHFFFAOYSA-N
XLogP0.97
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile
CID 107903650
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 114155898
3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
CID 55160660
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
4-[[(3,3-dimethylcyclohexyl)amino]methyl]-3-fluorobenzonitrile
CID 81422115
4-[[(3S)-1,1-dioxo-3-phenyl-1,4-thiazinan-4-yl]methyl]-3-fluorobenzonitrile
CID 95630627
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile (CID 43179437) is 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNC2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is GCHNBJSPOYPQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-12-5-9(6-14)1-2-10(12)7-15-11-3-4-18(16,17)8-11/h1-2,5,11,15H,3-4,7-8H2.
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile?
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 268.31 g/mol, XLogP of 0.97, 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-3-yl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43179437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).