5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile

C17H15ClFNO — CID 82137230

IUPAC5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
SMILESN#CC(CCCOc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C17H15ClFNO/c18-14-7-9-15(10-8-14)21-11-3-4-13(12-20)16-5-1-2-6-17(16)19/h1-2,5-10,13H,3-4,11H2
InChIKeyMVHFRXAPSAOPRZ-UHFFFAOYSA-N
MW303.76 g/mol
LogP4.95
Rot. Bonds6

About 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile

5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile (PubChem CID 82137230) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
PubChem CID82137230
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
SMILESN#CC(CCCOc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C17H15ClFNO/c18-14-7-9-15(10-8-14)21-11-3-4-13(12-20)16-5-1-2-6-17(16)19/h1-2,5-10,13H,3-4,11H2
InChIKeyMVHFRXAPSAOPRZ-UHFFFAOYSA-N
XLogP4.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.95
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

2-(2-fluorophenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137277
5-(2-fluorophenoxy)-2-(2-methoxyphenyl)pentanenitrile
CID 82137676
4-(2-ethoxyphenoxy)-2-(2-fluorophenyl)butanenitrile
CID 82137283
4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137344
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
CID 82137279
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701
(2S)-5-(2-bromophenoxy)-2-(2,4-dichlorophenyl)pentanenitrile
CID 129362493
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
2-(2-methylphenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137348

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile?
The IUPAC name of 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile (CID 82137230) is 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile.
What is the SMILES notation for 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile?
The canonical SMILES for 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile is N#CC(CCCOc1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile?
The InChIKey is MVHFRXAPSAOPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c18-14-7-9-15(10-8-14)21-11-3-4-13(12-20)16-5-1-2-6-17(16)19/h1-2,5-10,13H,3-4,11H2.
What are the key properties of 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile?
5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile has a molecular weight of 303.76 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile is sourced from PubChem (CID 82137230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).