5-(2,4-difluorophenoxy)pentanenitrile

C11H11F2NO — CID 60772052

IUPAC5-(2,4-difluorophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO/c12-9-4-5-11(10(13)8-9)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2
InChIKeyPKYSJJGDFUNACQ-UHFFFAOYSA-N
MW211.21 g/mol
LogP3.04
Rot. Bonds5

About 5-(2,4-difluorophenoxy)pentanenitrile

5-(2,4-difluorophenoxy)pentanenitrile (PubChem CID 60772052) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 5-(2,4-difluorophenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(2,4-difluorophenoxy)pentanenitrile
PubChem CID60772052
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name5-(2,4-difluorophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccc(F)cc1F
InChIInChI=1S/C11H11F2NO/c12-9-4-5-11(10(13)8-9)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2
InChIKeyPKYSJJGDFUNACQ-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
CID 107698739
4-(2,4-difluorophenoxy)butan-1-amine;hydrochloride
CID 86262593
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
3-(2,5-difluorophenoxy)propanenitrile
CID 63269641
5-[2-(2-aminobutyl)-4-fluorophenoxy]pentanenitrile
CID 107701603
CID 89282398
CID 89282398
5-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]pentanenitrile
CID 107696379
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
4-(4-bromo-2,5-difluorophenoxy)butanenitrile
CID 91655399
2-(2,4-difluorophenoxy)ethanethiol
CID 79002379
5-[3-(2,4-difluorophenoxy)propoxy]pentan-1-amine
CID 82353628
3-(2,4-difluorophenoxy)propane-1-sulfonyl fluoride
CID 165461012

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenoxy)pentanenitrile?
The IUPAC name of 5-(2,4-difluorophenoxy)pentanenitrile (CID 60772052) is 5-(2,4-difluorophenoxy)pentanenitrile.
What is the SMILES notation for 5-(2,4-difluorophenoxy)pentanenitrile?
The canonical SMILES for 5-(2,4-difluorophenoxy)pentanenitrile is N#CCCCCOc1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenoxy)pentanenitrile?
The InChIKey is PKYSJJGDFUNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c12-9-4-5-11(10(13)8-9)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2.
What are the key properties of 5-(2,4-difluorophenoxy)pentanenitrile?
5-(2,4-difluorophenoxy)pentanenitrile has a molecular weight of 211.21 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenoxy)pentanenitrile is sourced from PubChem (CID 60772052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).