2-(chloromethyl)-5-fluoropyridine-4-carbonitrile

C7H4ClFN2 — CID 177324744

IUPAC2-(chloromethyl)-5-fluoropyridine-4-carbonitrile
SMILESN#Cc1cc(CCl)ncc1F
InChIInChI=1S/C7H4ClFN2/c8-2-6-1-5(3-10)7(9)4-11-6/h1,4H,2H2
InChIKeyOXKIPPUGHZKYTD-UHFFFAOYSA-N
MW170.57 g/mol
LogP1.83
Rot. Bonds1

About 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile

2-(chloromethyl)-5-fluoropyridine-4-carbonitrile (PubChem CID 177324744) has the molecular formula C7H4ClFN2 and a molecular weight of 170.57 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoropyridine-4-carbonitrile
PubChem CID177324744
Molecular FormulaC7H4ClFN2
Molecular Weight170.57 g/mol
Exact Mass170.00
IUPAC Name2-(chloromethyl)-5-fluoropyridine-4-carbonitrile
SMILESN#Cc1cc(CCl)ncc1F
InChIInChI=1S/C7H4ClFN2/c8-2-6-1-5(3-10)7(9)4-11-6/h1,4H,2H2
InChIKeyOXKIPPUGHZKYTD-UHFFFAOYSA-N
XLogP1.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.57
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile (CID 177324744) is 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile is N#Cc1cc(CCl)ncc1F.
What is the InChIKey of 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile?
The InChIKey is OXKIPPUGHZKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN2/c8-2-6-1-5(3-10)7(9)4-11-6/h1,4H,2H2.
What are the key properties of 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile?
2-(chloromethyl)-5-fluoropyridine-4-carbonitrile has a molecular weight of 170.57 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoropyridine-4-carbonitrile is sourced from PubChem (CID 177324744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).