3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile

C17H14FNO2 — CID 60643686

IUPAC3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
SMILESN#Cc1cccc(OCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO2/c18-15-8-6-14(7-9-15)17(20)5-2-10-21-16-4-1-3-13(11-16)12-19/h1,3-4,6-9,11H,2,5,10H2
InChIKeyJRSLGYLWRSOWMW-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile

3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile (PubChem CID 60643686) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
PubChem CID60643686
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile
SMILESN#Cc1cccc(OCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO2/c18-15-8-6-14(7-9-15)17(20)5-2-10-21-16-4-1-3-13(11-16)12-19/h1,3-4,6-9,11H,2,5,10H2
InChIKeyJRSLGYLWRSOWMW-UHFFFAOYSA-N
XLogP3.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
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1-(4-fluorophenyl)-3-(3-propan-2-ylphenoxy)propan-1-one
CID 43793564
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
3-cyano-N-[3-[(4-fluorophenyl)methoxy]phenyl]benzamide
CID 46594970
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile?
The IUPAC name of 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile (CID 60643686) is 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile?
The canonical SMILES for 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile is N#Cc1cccc(OCCCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile?
The InChIKey is JRSLGYLWRSOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c18-15-8-6-14(7-9-15)17(20)5-2-10-21-16-4-1-3-13(11-16)12-19/h1,3-4,6-9,11H,2,5,10H2.
What are the key properties of 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile?
3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-4-oxobutoxy]benzonitrile is sourced from PubChem (CID 60643686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).