3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride

C13H10Cl2FNO2 — CID 138039470

IUPAC3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride
SMILESCl.Fc1cncc(-c2cc(CCl)cc3c2OCO3)c1
InChIInChI=1S/C13H9ClFNO2.ClH/c14-4-8-1-11(9-3-10(15)6-16-5-9)13-12(2-8)17-7-18-13;/h1-3,5-6H,4,7H2;1H
InChIKeyOOGAZWVIYRCQIB-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.78
Rot. Bonds2

About 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride

3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride (PubChem CID 138039470) has the molecular formula C13H10Cl2FNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride.

Molecular Properties

Compound Name3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride
PubChem CID138039470
Molecular FormulaC13H10Cl2FNO2
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride
SMILESCl.Fc1cncc(-c2cc(CCl)cc3c2OCO3)c1
InChIInChI=1S/C13H9ClFNO2.ClH/c14-4-8-1-11(9-3-10(15)6-16-5-9)13-12(2-8)17-7-18-13;/h1-3,5-6H,4,7H2;1H
InChIKeyOOGAZWVIYRCQIB-UHFFFAOYSA-N
XLogP3.78
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride?
The IUPAC name of 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride (CID 138039470) is 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride.
What is the SMILES notation for 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride?
The canonical SMILES for 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride is Cl.Fc1cncc(-c2cc(CCl)cc3c2OCO3)c1.
What is the InChIKey of 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride?
The InChIKey is OOGAZWVIYRCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2.ClH/c14-4-8-1-11(9-3-10(15)6-16-5-9)13-12(2-8)17-7-18-13;/h1-3,5-6H,4,7H2;1H.
What are the key properties of 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride?
3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride has a molecular weight of 302.13 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride is sourced from PubChem (CID 138039470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).