2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile

C15H8ClF5N2O — CID 59192646

IUPAC2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile
SMILESN#CC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C15H8ClF5N2O/c16-9-1-2-13(23-7-9)12(6-22)8-3-10(17)5-11(4-8)24-15(20,21)14(18)19/h1-5,7,12,14H
InChIKeyJVCVTESFEWNMQT-UHFFFAOYSA-N
MW362.69 g/mol
LogP4.77
Rot. Bonds5

About 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile

2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile (PubChem CID 59192646) has the molecular formula C15H8ClF5N2O and a molecular weight of 362.69 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile
PubChem CID59192646
Molecular FormulaC15H8ClF5N2O
Molecular Weight362.69 g/mol
Exact Mass362.02
IUPAC Name2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile
SMILESN#CC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C15H8ClF5N2O/c16-9-1-2-13(23-7-9)12(6-22)8-3-10(17)5-11(4-8)24-15(20,21)14(18)19/h1-5,7,12,14H
InChIKeyJVCVTESFEWNMQT-UHFFFAOYSA-N
XLogP4.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile (CID 59192646) is 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile is N#CC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile?
The InChIKey is JVCVTESFEWNMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5N2O/c16-9-1-2-13(23-7-9)12(6-22)8-3-10(17)5-11(4-8)24-15(20,21)14(18)19/h1-5,7,12,14H.
What are the key properties of 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile?
2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile has a molecular weight of 362.69 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetonitrile is sourced from PubChem (CID 59192646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).