N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine

C20H24FNO3 — CID 174160829

IUPACN-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine
SMILESCCOC(OCC)c1ccccc1-c1cc(ON=C(C)C)ccc1F
InChIInChI=1S/C20H24FNO3/c1-5-23-20(24-6-2)17-10-8-7-9-16(17)18-13-15(11-12-19(18)21)25-22-14(3)4/h7-13,20H,5-6H2,1-4H3
InChIKeyAWBGBJQRLYUKDL-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.34
Rot. Bonds8

About N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine

N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine (PubChem CID 174160829) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine
PubChem CID174160829
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC NameN-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine
SMILESCCOC(OCC)c1ccccc1-c1cc(ON=C(C)C)ccc1F
InChIInChI=1S/C20H24FNO3/c1-5-23-20(24-6-2)17-10-8-7-9-16(17)18-13-15(11-12-19(18)21)25-22-14(3)4/h7-13,20H,5-6H2,1-4H3
InChIKeyAWBGBJQRLYUKDL-UHFFFAOYSA-N
XLogP5.34
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine?
The IUPAC name of N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine (CID 174160829) is N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine.
What is the SMILES notation for N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine?
The canonical SMILES for N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine is CCOC(OCC)c1ccccc1-c1cc(ON=C(C)C)ccc1F.
What is the InChIKey of N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine?
The InChIKey is AWBGBJQRLYUKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-5-23-20(24-6-2)17-10-8-7-9-16(17)18-13-15(11-12-19(18)21)25-22-14(3)4/h7-13,20H,5-6H2,1-4H3.
What are the key properties of N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine?
N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine has a molecular weight of 345.41 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethoxymethyl)phenyl]-4-fluorophenoxy]propan-2-imine is sourced from PubChem (CID 174160829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).