3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine

C11H9ClF3N — CID 102708602

IUPAC3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1C#CCCCCl
InChIInChI=1S/C11H9ClF3N/c12-6-3-1-2-4-9-8-16-7-5-10(9)11(13,14)15/h5,7-8H,1,3,6H2
InChIKeyMCCLNPZSHSAKGT-UHFFFAOYSA-N
MW247.65 g/mol
LogP3.47
Rot. Bonds2

About 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine

3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine (PubChem CID 102708602) has the molecular formula C11H9ClF3N and a molecular weight of 247.65 g/mol. Its IUPAC name is 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine
PubChem CID102708602
Molecular FormulaC11H9ClF3N
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccncc1C#CCCCCl
InChIInChI=1S/C11H9ClF3N/c12-6-3-1-2-4-9-8-16-7-5-10(9)11(13,14)15/h5,7-8H,1,3,6H2
InChIKeyMCCLNPZSHSAKGT-UHFFFAOYSA-N
XLogP3.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine (CID 102708602) is 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccncc1C#CCCCCl.
What is the InChIKey of 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine?
The InChIKey is MCCLNPZSHSAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N/c12-6-3-1-2-4-9-8-16-7-5-10(9)11(13,14)15/h5,7-8H,1,3,6H2.
What are the key properties of 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine?
3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine has a molecular weight of 247.65 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 102708602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).