2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine

C9H11ClF3NO — CID 118212052

IUPAC2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine
SMILESFC(F)(F)CCCOC1(Cl)C=CC=CN1
InChIInChI=1S/C9H11ClF3NO/c10-8(4-1-2-6-14-8)15-7-3-5-9(11,12)13/h1-2,4,6,14H,3,5,7H2
InChIKeyZGWRIVFXZHEITI-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.91
Rot. Bonds4

About 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine

2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine (PubChem CID 118212052) has the molecular formula C9H11ClF3NO and a molecular weight of 241.64 g/mol. Its IUPAC name is 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine.

Molecular Properties

Compound Name2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine
PubChem CID118212052
Molecular FormulaC9H11ClF3NO
Molecular Weight241.64 g/mol
Exact Mass241.05
IUPAC Name2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine
SMILESFC(F)(F)CCCOC1(Cl)C=CC=CN1
InChIInChI=1S/C9H11ClF3NO/c10-8(4-1-2-6-14-8)15-7-3-5-9(11,12)13/h1-2,4,6,14H,3,5,7H2
InChIKeyZGWRIVFXZHEITI-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine?
The IUPAC name of 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine (CID 118212052) is 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine.
What is the SMILES notation for 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine?
The canonical SMILES for 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine is FC(F)(F)CCCOC1(Cl)C=CC=CN1.
What is the InChIKey of 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine?
The InChIKey is ZGWRIVFXZHEITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO/c10-8(4-1-2-6-14-8)15-7-3-5-9(11,12)13/h1-2,4,6,14H,3,5,7H2.
What are the key properties of 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine?
2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine has a molecular weight of 241.64 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4,4,4-trifluorobutoxy)-1H-pyridine is sourced from PubChem (CID 118212052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).