4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile

C16H13FN2O3 — CID 82137370

IUPAC4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile
SMILESN#CC(CCOc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13FN2O3/c17-14-3-7-16(8-4-14)22-10-9-13(11-18)12-1-5-15(6-2-12)19(20)21/h1-8,13H,9-10H2
InChIKeyAANLYUQCCHLGJU-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.81
Rot. Bonds6

About 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile

4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile (PubChem CID 82137370) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile
PubChem CID82137370
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile
SMILESN#CC(CCOc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13FN2O3/c17-14-3-7-16(8-4-14)22-10-9-13(11-18)12-1-5-15(6-2-12)19(20)21/h1-8,13H,9-10H2
InChIKeyAANLYUQCCHLGJU-UHFFFAOYSA-N
XLogP3.81
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-4-naphthalen-2-yloxybutanenitrile
CID 82137170
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
4-(4-fluorophenoxy)-2-(methylamino)butanenitrile
CID 63028632
2-(4-nitrophenoxy)ethyl selenocyanate
CID 155544236
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4-[1-cyano-3-(3-fluorophenoxy)propyl]benzoic acid
CID 82137204

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile?
The IUPAC name of 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile (CID 82137370) is 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile.
What is the SMILES notation for 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile?
The canonical SMILES for 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile is N#CC(CCOc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile?
The InChIKey is AANLYUQCCHLGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-14-3-7-16(8-4-14)22-10-9-13(11-18)12-1-5-15(6-2-12)19(20)21/h1-8,13H,9-10H2.
What are the key properties of 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile?
4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile has a molecular weight of 300.29 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-2-(4-nitrophenyl)butanenitrile is sourced from PubChem (CID 82137370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).