3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid

C18H17F2NO4 — CID 161047261

IUPAC3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
SMILESN#CCCOc1cccc(F)c1.O=C(O)CCOc1cccc(F)c1
InChIInChI=1S/C9H8FNO.C9H9FO3/c10-8-3-1-4-9(7-8)12-6-2-5-11;10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1,3-4,7H,2,6H2;1-3,6H,4-5H2,(H,11,12)
InChIKeyUBQUAYOKGYXACW-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.80
Rot. Bonds7

About 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid

3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid (PubChem CID 161047261) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
PubChem CID161047261
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
SMILESN#CCCOc1cccc(F)c1.O=C(O)CCOc1cccc(F)c1
InChIInChI=1S/C9H8FNO.C9H9FO3/c10-8-3-1-4-9(7-8)12-6-2-5-11;10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1,3-4,7H,2,6H2;1-3,6H,4-5H2,(H,11,12)
InChIKeyUBQUAYOKGYXACW-UHFFFAOYSA-N
XLogP3.80
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989974
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
2-[3-(3-fluorophenoxy)propanoylamino]oxyacetic acid
CID 63930757
N-[(2R)-1-cyanopropan-2-yl]-4-(3-fluorophenoxy)-N-methylbutanamide
CID 95334812
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
3-(3,5-difluorophenoxy)propanenitrile
CID 62784661
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
CID 131885829
CID 131885829
6-(3-fluorophenoxy)hexan-3-one
CID 106801939
3-(3-iodophenoxy)propanenitrile
CID 43087164
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid?
The IUPAC name of 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid (CID 161047261) is 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid?
The canonical SMILES for 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid is N#CCCOc1cccc(F)c1.O=C(O)CCOc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid?
The InChIKey is UBQUAYOKGYXACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO.C9H9FO3/c10-8-3-1-4-9(7-8)12-6-2-5-11;10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1,3-4,7H,2,6H2;1-3,6H,4-5H2,(H,11,12).
What are the key properties of 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid?
3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid has a molecular weight of 349.33 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid is sourced from PubChem (CID 161047261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).