2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile

C14H8ClF3N2O — CID 102715194

IUPAC2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIInChI=1S/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-13(20-12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2
InChIKeyOJEBUANXGJJTJW-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.61
Rot. Bonds3

About 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile

2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile (PubChem CID 102715194) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile
PubChem CID102715194
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cc(C(F)(F)F)cc(Cl)n2)cc1
InChIInChI=1S/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-13(20-12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2
InChIKeyOJEBUANXGJJTJW-UHFFFAOYSA-N
XLogP4.61
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile (CID 102715194) is 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile is N#CCc1ccc(Oc2cc(C(F)(F)F)cc(Cl)n2)cc1.
What is the InChIKey of 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile?
The InChIKey is OJEBUANXGJJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-12-7-10(14(16,17)18)8-13(20-12)21-11-3-1-9(2-4-11)5-6-19/h1-4,7-8H,5H2.
What are the key properties of 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile?
2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile has a molecular weight of 312.68 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile is sourced from PubChem (CID 102715194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).