3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride

C14H10Cl2F5N — CID 155385696

IUPAC3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride
SMILESCl.Fc1ccc(-c2cnc(C(F)F)c(CCl)c2)cc1C(F)F
InChIInChI=1S/C14H9ClF5N.ClH/c15-5-8-3-9(6-21-12(8)14(19)20)7-1-2-11(16)10(4-7)13(17)18;/h1-4,6,13-14H,5H2;1H
InChIKeyJSXUEZRAJAQFGQ-UHFFFAOYSA-N
MW358.14 g/mol
LogP5.92
Rot. Bonds4

About 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride

3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride (PubChem CID 155385696) has the molecular formula C14H10Cl2F5N and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride
PubChem CID155385696
Molecular FormulaC14H10Cl2F5N
Molecular Weight358.14 g/mol
Exact Mass357.01
IUPAC Name3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride
SMILESCl.Fc1ccc(-c2cnc(C(F)F)c(CCl)c2)cc1C(F)F
InChIInChI=1S/C14H9ClF5N.ClH/c15-5-8-3-9(6-21-12(8)14(19)20)7-1-2-11(16)10(4-7)13(17)18;/h1-4,6,13-14H,5H2;1H
InChIKeyJSXUEZRAJAQFGQ-UHFFFAOYSA-N
XLogP5.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.14
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride?
The IUPAC name of 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride (CID 155385696) is 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride is Cl.Fc1ccc(-c2cnc(C(F)F)c(CCl)c2)cc1C(F)F.
What is the InChIKey of 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride?
The InChIKey is JSXUEZRAJAQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF5N.ClH/c15-5-8-3-9(6-21-12(8)14(19)20)7-1-2-11(16)10(4-7)13(17)18;/h1-4,6,13-14H,5H2;1H.
What are the key properties of 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride?
3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride has a molecular weight of 358.14 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride is sourced from PubChem (CID 155385696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).