5-(2-chloro-6-fluorophenoxy)pentanenitrile

C11H11ClFNO — CID 83050668

IUPAC5-(2-chloro-6-fluorophenoxy)pentanenitrile
SMILESN#CCCCCOc1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFNO/c12-9-5-4-6-10(13)11(9)15-8-3-1-2-7-14/h4-6H,1-3,8H2
InChIKeyHJYRXSDLPOSUTP-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.55
Rot. Bonds5

About 5-(2-chloro-6-fluorophenoxy)pentanenitrile

5-(2-chloro-6-fluorophenoxy)pentanenitrile (PubChem CID 83050668) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenoxy)pentanenitrile
PubChem CID83050668
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name5-(2-chloro-6-fluorophenoxy)pentanenitrile
SMILESN#CCCCCOc1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFNO/c12-9-5-4-6-10(13)11(9)15-8-3-1-2-7-14/h4-6H,1-3,8H2
InChIKeyHJYRXSDLPOSUTP-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.55
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

6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
CID 83052361
2-(2-chloro-6-fluorophenoxy)ethanethiol
CID 83053804
5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
5-(3-chloro-4-fluorophenoxy)pentanenitrile
CID 60673566
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
4-(2-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
CID 114318568
3-(2-chloro-6-fluorophenoxy)propanethioamide
CID 83051817
2-(5-bromo-3-methylpentoxy)-1-chloro-3-fluorobenzene
CID 83050874

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenoxy)pentanenitrile?
The IUPAC name of 5-(2-chloro-6-fluorophenoxy)pentanenitrile (CID 83050668) is 5-(2-chloro-6-fluorophenoxy)pentanenitrile.
What is the SMILES notation for 5-(2-chloro-6-fluorophenoxy)pentanenitrile?
The canonical SMILES for 5-(2-chloro-6-fluorophenoxy)pentanenitrile is N#CCCCCOc1c(F)cccc1Cl.
What is the InChIKey of 5-(2-chloro-6-fluorophenoxy)pentanenitrile?
The InChIKey is HJYRXSDLPOSUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c12-9-5-4-6-10(13)11(9)15-8-3-1-2-7-14/h4-6H,1-3,8H2.
What are the key properties of 5-(2-chloro-6-fluorophenoxy)pentanenitrile?
5-(2-chloro-6-fluorophenoxy)pentanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenoxy)pentanenitrile is sourced from PubChem (CID 83050668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).