[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate

C9H6ClFN2OS — CID 2404974

IUPAC[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CCl)c(F)c1
InChIInChI=1S/C9H6ClFN2OS/c10-4-9(14)13-8-2-1-6(15-5-12)3-7(8)11/h1-3H,4H2,(H,13,14)
InChIKeyKCXMHBXYHRPGNL-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.58
Rot. Bonds3

About [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate

[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate (PubChem CID 2404974) has the molecular formula C9H6ClFN2OS and a molecular weight of 244.68 g/mol. Its IUPAC name is [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate
PubChem CID2404974
Molecular FormulaC9H6ClFN2OS
Molecular Weight244.68 g/mol
Exact Mass243.99
IUPAC Name[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)CCl)c(F)c1
InChIInChI=1S/C9H6ClFN2OS/c10-4-9(14)13-8-2-1-6(15-5-12)3-7(8)11/h1-3H,4H2,(H,13,14)
InChIKeyKCXMHBXYHRPGNL-UHFFFAOYSA-N
XLogP2.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate?
The IUPAC name of [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate (CID 2404974) is [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate.
What is the SMILES notation for [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate?
The canonical SMILES for [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate is N#CSc1ccc(NC(=O)CCl)c(F)c1.
What is the InChIKey of [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate?
The InChIKey is KCXMHBXYHRPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2OS/c10-4-9(14)13-8-2-1-6(15-5-12)3-7(8)11/h1-3H,4H2,(H,13,14).
What are the key properties of [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate?
[4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate has a molecular weight of 244.68 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloroacetyl)amino]-3-fluorophenyl] thiocyanate is sourced from PubChem (CID 2404974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).