3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile

C15H19FN2O2 — CID 71996814

IUPAC3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCOCC2CCCO2)c(F)c1
InChIInChI=1S/C15H19FN2O2/c16-14-9-12(10-17)4-5-15(14)18-6-2-7-19-11-13-3-1-8-20-13/h4-5,9,13,18H,1-3,6-8,11H2
InChIKeyXCUMDPPXCBOCNC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.69
Rot. Bonds7

About 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile

3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile (PubChem CID 71996814) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile
PubChem CID71996814
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCOCC2CCCO2)c(F)c1
InChIInChI=1S/C15H19FN2O2/c16-14-9-12(10-17)4-5-15(14)18-6-2-7-19-11-13-3-1-8-20-13/h4-5,9,13,18H,1-3,6-8,11H2
InChIKeyXCUMDPPXCBOCNC-UHFFFAOYSA-N
XLogP2.69
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile (CID 71996814) is 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile is N#Cc1ccc(NCCCOCC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile?
The InChIKey is XCUMDPPXCBOCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c16-14-9-12(10-17)4-5-15(14)18-6-2-7-19-11-13-3-1-8-20-13/h4-5,9,13,18H,1-3,6-8,11H2.
What are the key properties of 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile?
3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile has a molecular weight of 278.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(oxolan-2-ylmethoxy)propylamino]benzonitrile is sourced from PubChem (CID 71996814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).