3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

C13H6ClF3N2O — CID 102715183

IUPAC3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(C(F)(F)F)cc(Cl)n2)c1
InChIInChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)6-12(19-11)20-10-3-1-2-8(4-10)7-18/h1-6H
InChIKeyTWDHLTDEEMMAIT-UHFFFAOYSA-N
MW298.65 g/mol
LogP4.42
Rot. Bonds2

About 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile

3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (PubChem CID 102715183) has the molecular formula C13H6ClF3N2O and a molecular weight of 298.65 g/mol. Its IUPAC name is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
PubChem CID102715183
Molecular FormulaC13H6ClF3N2O
Molecular Weight298.65 g/mol
Exact Mass298.01
IUPAC Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(C(F)(F)F)cc(Cl)n2)c1
InChIInChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)6-12(19-11)20-10-3-1-2-8(4-10)7-18/h1-6H
InChIKeyTWDHLTDEEMMAIT-UHFFFAOYSA-N
XLogP4.42
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 54.42
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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Related Compounds

2-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 83072753
2-chloro-6-(3-fluorophenoxy)-4-(trifluoromethyl)pyridine
CID 102715210
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
2-chloro-6-(3-ethoxyphenoxy)-4-(trifluoromethyl)pyridine
CID 102715253
2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetonitrile
CID 102715194
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
CID 102715859
3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
CID 130395939
2-chloro-6-(3-ethoxyphenoxy)pyridine-4-carbonitrile
CID 83073226
2-(3-phenylphenoxy)-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 122517057
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
CID 91668273
4-chloro-6-(3-fluorophenoxy)-2-(trifluoromethyl)pyrimidine
CID 106766711
3-(2-chloroquinazolin-4-yl)oxybenzonitrile
CID 62477850

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile (CID 102715183) is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is N#Cc1cccc(Oc2cc(C(F)(F)F)cc(Cl)n2)c1.
What is the InChIKey of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
The InChIKey is TWDHLTDEEMMAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2O/c14-11-5-9(13(15,16)17)6-12(19-11)20-10-3-1-2-8(4-10)7-18/h1-6H.
What are the key properties of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile?
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile has a molecular weight of 298.65 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 102715183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).