2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile

C13H15FN2O3S — CID 86769475

IUPAC2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C13H15FN2O3S/c14-11-2-1-3-12(10(11)8-15)16-9-13(17)4-6-20(18,19)7-5-13/h1-3,16-17H,4-7,9H2
InChIKeyRNTYBDGJDLYHQU-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.05
Rot. Bonds3

About 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile

2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile (PubChem CID 86769475) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile
PubChem CID86769475
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C13H15FN2O3S/c14-11-2-1-3-12(10(11)8-15)16-9-13(17)4-6-20(18,19)7-5-13/h1-3,16-17H,4-7,9H2
InChIKeyRNTYBDGJDLYHQU-UHFFFAOYSA-N
XLogP1.05
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-6-fluorobenzonitrile
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1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
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CID 2781266

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile (CID 86769475) is 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile is N#Cc1c(F)cccc1NCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile?
The InChIKey is RNTYBDGJDLYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c14-11-2-1-3-12(10(11)8-15)16-9-13(17)4-6-20(18,19)7-5-13/h1-3,16-17H,4-7,9H2.
What are the key properties of 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile?
2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile has a molecular weight of 298.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 86769475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).