2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile

C12H13FN2O2S — CID 107903650

IUPAC2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O2S/c13-11-2-1-9(6-14)10(5-11)7-15-12-3-4-18(16,17)8-12/h1-2,5,12,15H,3-4,7-8H2
InChIKeyUQNNYRPFFRRPJL-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.97
Rot. Bonds3

About 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile

2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 107903650) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile
PubChem CID107903650
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13FN2O2S/c13-11-2-1-9(6-14)10(5-11)7-15-12-3-4-18(16,17)8-12/h1-2,5,12,15H,3-4,7-8H2
InChIKeyUQNNYRPFFRRPJL-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

N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
2-[(cycloheptylamino)methyl]-4-fluorobenzonitrile
CID 107903846
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile
CID 107904394
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
2-[(2-cyano-5-fluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107903904
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
4-fluoro-2-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
CID 107904466
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile (CID 107903650) is 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is UQNNYRPFFRRPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-11-2-1-9(6-14)10(5-11)7-15-12-3-4-18(16,17)8-12/h1-2,5,12,15H,3-4,7-8H2.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile?
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-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 2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107903650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).