4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine

C12H6ClFN2S — CID 86045329

IUPAC4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine
SMILESFc1cnccc1-c1cc(N=C=S)ccc1Cl
InChIInChI=1S/C12H6ClFN2S/c13-11-2-1-8(16-7-17)5-10(11)9-3-4-15-6-12(9)14/h1-6H
InChIKeyAXCSKLSERGYODF-UHFFFAOYSA-N
MW264.71 g/mol
LogP4.28
Rot. Bonds2

About 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine

4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine (PubChem CID 86045329) has the molecular formula C12H6ClFN2S and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine.

Molecular Properties

Compound Name4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine
PubChem CID86045329
Molecular FormulaC12H6ClFN2S
Molecular Weight264.71 g/mol
Exact Mass263.99
IUPAC Name4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine
SMILESFc1cnccc1-c1cc(N=C=S)ccc1Cl
InChIInChI=1S/C12H6ClFN2S/c13-11-2-1-8(16-7-17)5-10(11)9-3-4-15-6-12(9)14/h1-6H
InChIKeyAXCSKLSERGYODF-UHFFFAOYSA-N
XLogP4.28
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine?
The IUPAC name of 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine (CID 86045329) is 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine.
What is the SMILES notation for 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine?
The canonical SMILES for 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine is Fc1cnccc1-c1cc(N=C=S)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine?
The InChIKey is AXCSKLSERGYODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2S/c13-11-2-1-8(16-7-17)5-10(11)9-3-4-15-6-12(9)14/h1-6H.
What are the key properties of 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine?
4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine has a molecular weight of 264.71 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-isothiocyanatophenyl)-3-fluoropyridine is sourced from PubChem (CID 86045329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).