2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol

C22H27F2NO3 — CID 167009146

IUPAC2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
SMILESCCc1cc(F)ccc1OCCCNCC(O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C22H27F2NO3/c1-2-15-12-17(23)5-8-20(15)27-11-3-10-25-14-19(26)22-7-4-16-13-18(24)6-9-21(16)28-22/h5-6,8-9,12-13,19,22,25-26H,2-4,7,10-11,14H2,1H3
InChIKeyKUHKZBISOTZUPV-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.64
Rot. Bonds9

About 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol

2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol (PubChem CID 167009146) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol.

Molecular Properties

Compound Name2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
PubChem CID167009146
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
SMILESCCc1cc(F)ccc1OCCCNCC(O)C1CCc2cc(F)ccc2O1
InChIInChI=1S/C22H27F2NO3/c1-2-15-12-17(23)5-8-20(15)27-11-3-10-25-14-19(26)22-7-4-16-13-18(24)6-9-21(16)28-22/h5-6,8-9,12-13,19,22,25-26H,2-4,7,10-11,14H2,1H3
InChIKeyKUHKZBISOTZUPV-UHFFFAOYSA-N
XLogP3.64
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
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 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?
The IUPAC name of 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol (CID 167009146) is 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol.
What is the SMILES notation for 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?
The canonical SMILES for 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol is CCc1cc(F)ccc1OCCCNCC(O)C1CCc2cc(F)ccc2O1.
What is the InChIKey of 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?
The InChIKey is KUHKZBISOTZUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-2-15-12-17(23)5-8-20(15)27-11-3-10-25-14-19(26)22-7-4-16-13-18(24)6-9-21(16)28-22/h5-6,8-9,12-13,19,22,25-26H,2-4,7,10-11,14H2,1H3.
What are the key properties of 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol?
2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol has a molecular weight of 391.46 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol is sourced from PubChem (CID 167009146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).