2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride

C22H26ClF2NO4 — CID 169444641

IUPAC2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride
SMILESCl.[2H]C1([2H])c2cc(F)ccc2OC(C(O)CNCC(O)C2Oc3ccc(F)cc3C([2H])([2H])C2([2H])[2H])C1([2H])[2H]
InChIInChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/i1D2,2D2,5D2,6D2;
InChIKeyJWEXHQAEWHKGCW-ZSYWKFBFSA-N
MW449.95 g/mol
LogP2.79
Rot. Bonds6

About 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride

2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride (PubChem CID 169444641) has the molecular formula C22H26ClF2NO4 and a molecular weight of 449.95 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride
PubChem CID169444641
Molecular FormulaC22H26ClF2NO4
Molecular Weight449.95 g/mol
Exact Mass449.20
IUPAC Name2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride
SMILESCl.[2H]C1([2H])c2cc(F)ccc2OC(C(O)CNCC(O)C2Oc3ccc(F)cc3C([2H])([2H])C2([2H])[2H])C1([2H])[2H]
InChIInChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/i1D2,2D2,5D2,6D2;
InChIKeyJWEXHQAEWHKGCW-ZSYWKFBFSA-N
XLogP2.79
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride?
The IUPAC name of 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride (CID 169444641) is 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride?
The canonical SMILES for 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride is Cl.[2H]C1([2H])c2cc(F)ccc2OC(C(O)CNCC(O)C2Oc3ccc(F)cc3C([2H])([2H])C2([2H])[2H])C1([2H])[2H].
What is the InChIKey of 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride?
The InChIKey is JWEXHQAEWHKGCW-ZSYWKFBFSA-N. The full InChI is InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/i1D2,2D2,5D2,6D2;.
What are the key properties of 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride?
2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride has a molecular weight of 449.95 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethyl]amino]-1-(3,3,4,4-tetradeuterio-6-fluoro-2H-chromen-2-yl)ethanol;hydrochloride is sourced from PubChem (CID 169444641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).