3-(3-chloropropyl)-4-(trifluoromethyl)pyridine

C9H9ClF3N — CID 102708951

IUPAC3-(3-chloropropyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1CCCCl
InChIInChI=1S/C9H9ClF3N/c10-4-1-2-7-6-14-5-3-8(7)9(11,12)13/h3,5-6H,1-2,4H2
InChIKeyFEOCQCGULGRPIC-UHFFFAOYSA-N
MW223.62 g/mol
LogP3.27
Rot. Bonds3

About 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine

3-(3-chloropropyl)-4-(trifluoromethyl)pyridine (PubChem CID 102708951) has the molecular formula C9H9ClF3N and a molecular weight of 223.62 g/mol. Its IUPAC name is 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(3-chloropropyl)-4-(trifluoromethyl)pyridine
PubChem CID102708951
Molecular FormulaC9H9ClF3N
Molecular Weight223.62 g/mol
Exact Mass223.04
IUPAC Name3-(3-chloropropyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1CCCCl
InChIInChI=1S/C9H9ClF3N/c10-4-1-2-7-6-14-5-3-8(7)9(11,12)13/h3,5-6H,1-2,4H2
InChIKeyFEOCQCGULGRPIC-UHFFFAOYSA-N
XLogP3.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 53.27
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-(3-chloropropyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine (CID 102708951) is 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccncc1CCCCl.
What is the InChIKey of 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine?
The InChIKey is FEOCQCGULGRPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N/c10-4-1-2-7-6-14-5-3-8(7)9(11,12)13/h3,5-6H,1-2,4H2.
What are the key properties of 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine?
3-(3-chloropropyl)-4-(trifluoromethyl)pyridine has a molecular weight of 223.62 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 102708951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).