[2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate

C11H7ClF4N2O2S — CID 23439469

IUPAC[2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
SMILESCC(O)(C(=O)Nc1ccc(SC#N)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C11H7ClF4N2O2S/c1-10(20,11(14,15)16)9(19)18-5-2-3-6(21-4-17)7(12)8(5)13/h2-3,20H,1H3,(H,18,19)
InChIKeyWOUXQJBSTHPZDJ-UHFFFAOYSA-N
MW342.70 g/mol
LogP3.30
Rot. Bonds3

About [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate

[2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate (PubChem CID 23439469) has the molecular formula C11H7ClF4N2O2S and a molecular weight of 342.70 g/mol. Its IUPAC name is [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
PubChem CID23439469
Molecular FormulaC11H7ClF4N2O2S
Molecular Weight342.70 g/mol
Exact Mass341.99
IUPAC Name[2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate
SMILESCC(O)(C(=O)Nc1ccc(SC#N)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C11H7ClF4N2O2S/c1-10(20,11(14,15)16)9(19)18-5-2-3-6(21-4-17)7(12)8(5)13/h2-3,20H,1H3,(H,18,19)
InChIKeyWOUXQJBSTHPZDJ-UHFFFAOYSA-N
XLogP3.30
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
The IUPAC name of [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate (CID 23439469) is [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
The canonical SMILES for [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate is CC(O)(C(=O)Nc1ccc(SC#N)c(Cl)c1F)C(F)(F)F.
What is the InChIKey of [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
The InChIKey is WOUXQJBSTHPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4N2O2S/c1-10(20,11(14,15)16)9(19)18-5-2-3-6(21-4-17)7(12)8(5)13/h2-3,20H,1H3,(H,18,19).
What are the key properties of [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate?
[2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate has a molecular weight of 342.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 23439469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).