(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol

C22H27F2NO3 — CID 143827498

IUPAC(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol
SMILESCCc1cc(F)ccc1OC[C@H](O)CNCC[C@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C22H27F2NO3/c1-2-15-11-17(23)4-7-21(15)27-14-19(26)13-25-10-9-20-6-3-16-12-18(24)5-8-22(16)28-20/h4-5,7-8,11-12,19-20,25-26H,2-3,6,9-10,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyQFHMLIMIZMLWJI-WOJBJXKFSA-N
MW391.46 g/mol
LogP3.64
Rot. Bonds9

About (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol

(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol (PubChem CID 143827498) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol
PubChem CID143827498
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol
SMILESCCc1cc(F)ccc1OC[C@H](O)CNCC[C@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C22H27F2NO3/c1-2-15-11-17(23)4-7-21(15)27-14-19(26)13-25-10-9-20-6-3-16-12-18(24)5-8-22(16)28-20/h4-5,7-8,11-12,19-20,25-26H,2-3,6,9-10,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyQFHMLIMIZMLWJI-WOJBJXKFSA-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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Related Compounds

2-[3-(2-ethyl-4-fluorophenoxy)propylamino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
CID 167009146
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
1-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698659
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893
2-(bromomethyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 69246193
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 20627863
1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[(2S)-2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol
CID 46782461
(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol
CID 14577197
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;hydrochloride
CID 11626384
bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);sulfane
CID 169428735
4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627876

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol?
The IUPAC name of (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol (CID 143827498) is (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol?
The canonical SMILES for (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol is CCc1cc(F)ccc1OC[C@H](O)CNCC[C@H]1CCc2cc(F)ccc2O1.
What is the InChIKey of (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol?
The InChIKey is QFHMLIMIZMLWJI-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-2-15-11-17(23)4-7-21(15)27-14-19(26)13-25-10-9-20-6-3-16-12-18(24)5-8-22(16)28-20/h4-5,7-8,11-12,19-20,25-26H,2-3,6,9-10,13-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol?
(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol 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 (2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol is sourced from PubChem (CID 143827498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).