2-(3-fluorophenyl)-5-phenoxypentanenitrile

C17H16FNO — CID 82137523

IUPAC2-(3-fluorophenyl)-5-phenoxypentanenitrile
SMILESN#CC(CCCOc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO/c18-16-8-4-6-14(12-16)15(13-19)7-5-11-20-17-9-2-1-3-10-17/h1-4,6,8-10,12,15H,5,7,11H2
InChIKeyKDHOEXPWPMCNAR-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.29
Rot. Bonds6

About 2-(3-fluorophenyl)-5-phenoxypentanenitrile

2-(3-fluorophenyl)-5-phenoxypentanenitrile (PubChem CID 82137523) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-phenoxypentanenitrile.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-phenoxypentanenitrile
PubChem CID82137523
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name2-(3-fluorophenyl)-5-phenoxypentanenitrile
SMILESN#CC(CCCOc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H16FNO/c18-16-8-4-6-14(12-16)15(13-19)7-5-11-20-17-9-2-1-3-10-17/h1-4,6,8-10,12,15H,5,7,11H2
InChIKeyKDHOEXPWPMCNAR-UHFFFAOYSA-N
XLogP4.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.29
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-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137556
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
4-(2-ethoxyphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137578
4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
CID 82137204
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
CID 82137856
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
(1R)-3-(3-fluorophenoxy)-1-phenylpropan-1-ol
CID 112742208

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-phenoxypentanenitrile?
The IUPAC name of 2-(3-fluorophenyl)-5-phenoxypentanenitrile (CID 82137523) is 2-(3-fluorophenyl)-5-phenoxypentanenitrile.
What is the SMILES notation for 2-(3-fluorophenyl)-5-phenoxypentanenitrile?
The canonical SMILES for 2-(3-fluorophenyl)-5-phenoxypentanenitrile is N#CC(CCCOc1ccccc1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-phenoxypentanenitrile?
The InChIKey is KDHOEXPWPMCNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c18-16-8-4-6-14(12-16)15(13-19)7-5-11-20-17-9-2-1-3-10-17/h1-4,6,8-10,12,15H,5,7,11H2.
What are the key properties of 2-(3-fluorophenyl)-5-phenoxypentanenitrile?
2-(3-fluorophenyl)-5-phenoxypentanenitrile has a molecular weight of 269.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-phenoxypentanenitrile is sourced from PubChem (CID 82137523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).