2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile

C22H16ClF3N2O3 — CID 69028162

IUPAC2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile
SMILESN#Cc1cc(-c2ccccn2)ccc1OCCCOc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C22H16ClF3N2O3/c23-18-13-17(31-22(24,25)26)6-8-21(18)30-11-3-10-29-20-7-5-15(12-16(20)14-27)19-4-1-2-9-28-19/h1-2,4-9,12-13H,3,10-11H2
InChIKeyPHLACUNCLVNUIC-UHFFFAOYSA-N
MW448.83 g/mol
LogP6.02
Rot. Bonds8

About 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile

2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile (PubChem CID 69028162) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile
PubChem CID69028162
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile
SMILESN#Cc1cc(-c2ccccn2)ccc1OCCCOc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C22H16ClF3N2O3/c23-18-13-17(31-22(24,25)26)6-8-21(18)30-11-3-10-29-20-7-5-15(12-16(20)14-27)19-4-1-2-9-28-19/h1-2,4-9,12-13H,3,10-11H2
InChIKeyPHLACUNCLVNUIC-UHFFFAOYSA-N
XLogP6.02
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
CID 68704440
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
2-benzyl-4-pyridin-2-ylbenzonitrile
CID 162707729
3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
2-(2,3-dichlorophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989669
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
2-(3-chloro-4-fluorophenyl)pyridine
CID 11644141
2-(3-pyridin-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 126496742

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile (CID 69028162) is 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile is N#Cc1cc(-c2ccccn2)ccc1OCCCOc1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile?
The InChIKey is PHLACUNCLVNUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c23-18-13-17(31-22(24,25)26)6-8-21(18)30-11-3-10-29-20-7-5-15(12-16(20)14-27)19-4-1-2-9-28-19/h1-2,4-9,12-13H,3,10-11H2.
What are the key properties of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile?
2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile has a molecular weight of 448.83 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 69028162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).