3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile

C15H13FN2O — CID 102817925

IUPAC3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile
SMILESN#Cc1cc(F)cc(OCCCc2ccncc2)c1
InChIInChI=1S/C15H13FN2O/c16-14-8-13(11-17)9-15(10-14)19-7-1-2-12-3-5-18-6-4-12/h3-6,8-10H,1-2,7H2
InChIKeyFXNGKYIWUVCBFQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.10
Rot. Bonds5

About 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile

3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile (PubChem CID 102817925) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile
PubChem CID102817925
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile
SMILESN#Cc1cc(F)cc(OCCCc2ccncc2)c1
InChIInChI=1S/C15H13FN2O/c16-14-8-13(11-17)9-15(10-14)19-7-1-2-12-3-5-18-6-4-12/h3-6,8-10H,1-2,7H2
InChIKeyFXNGKYIWUVCBFQ-UHFFFAOYSA-N
XLogP3.10
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile (CID 102817925) is 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile is N#Cc1cc(F)cc(OCCCc2ccncc2)c1.
What is the InChIKey of 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile?
The InChIKey is FXNGKYIWUVCBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-14-8-13(11-17)9-15(10-14)19-7-1-2-12-3-5-18-6-4-12/h3-6,8-10H,1-2,7H2.
What are the key properties of 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile?
3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-pyridin-4-ylpropoxy)benzonitrile is sourced from PubChem (CID 102817925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).