2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile

C17H16ClFN2O2 — CID 21073441

IUPAC2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(OCCCCOCc2ccccc2)nc1Cl
InChIInChI=1S/C17H16ClFN2O2/c18-16-14(11-20)10-15(19)17(21-16)23-9-5-4-8-22-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyCGUYHJWTGHTQDA-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.12
Rot. Bonds8

About 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile

2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile (PubChem CID 21073441) has the molecular formula C17H16ClFN2O2 and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile
PubChem CID21073441
Molecular FormulaC17H16ClFN2O2
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC Name2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(OCCCCOCc2ccccc2)nc1Cl
InChIInChI=1S/C17H16ClFN2O2/c18-16-14(11-20)10-15(19)17(21-16)23-9-5-4-8-22-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyCGUYHJWTGHTQDA-UHFFFAOYSA-N
XLogP4.12
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile (CID 21073441) is 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile is N#Cc1cc(F)c(OCCCCOCc2ccccc2)nc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile?
The InChIKey is CGUYHJWTGHTQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2/c18-16-14(11-20)10-15(19)17(21-16)23-9-5-4-8-22-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2.
What are the key properties of 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile?
2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile has a molecular weight of 334.78 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-6-(4-phenylmethoxybutoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 21073441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).