2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile

C16H13F2NO2 — CID 62785228

IUPAC2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCOc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO2/c17-13-8-14(18)10-15(9-13)20-6-3-7-21-16-5-2-1-4-12(16)11-19/h1-2,4-5,8-10H,3,6-7H2
InChIKeyIJPFXSWKVSYOQH-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.68
Rot. Bonds6

About 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile

2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile (PubChem CID 62785228) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
PubChem CID62785228
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCOc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO2/c17-13-8-14(18)10-15(9-13)20-6-3-7-21-16-5-2-1-4-12(16)11-19/h1-2,4-5,8-10H,3,6-7H2
InChIKeyIJPFXSWKVSYOQH-UHFFFAOYSA-N
XLogP3.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(4-ethylphenoxy)propoxy]benzonitrile
CID 43289370
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-[3-[(5-chloro-3-pyridinyl)oxy]propoxy]benzonitrile
CID 64602339
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22685564
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile?
The IUPAC name of 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile (CID 62785228) is 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile is N#Cc1ccccc1OCCCOc1cc(F)cc(F)c1.
What is the InChIKey of 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile?
The InChIKey is IJPFXSWKVSYOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-13-8-14(18)10-15(9-13)20-6-3-7-21-16-5-2-1-4-12(16)11-19/h1-2,4-5,8-10H,3,6-7H2.
What are the key properties of 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile?
2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile has a molecular weight of 289.28 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile is sourced from PubChem (CID 62785228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).