5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol

C16H14Cl2FNO5 — CID 25010100

IUPAC5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol
SMILESNC[C@H]1CCc2c(O)c(F)cc(-c3c(Cl)c(O)c(O)c(O)c3Cl)c2O1
InChIInChI=1S/C16H14Cl2FNO5/c17-10-9(11(18)14(23)15(24)13(10)22)7-3-8(19)12(21)6-2-1-5(4-20)25-16(6)7/h3,5,21-24H,1-2,4,20H2/t5-/m1/s1
InChIKeyPZODHOZCAFTJTC-RXMQYKEDSA-N
MW390.19 g/mol
LogP3.27
Rot. Bonds2

About 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol

5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol (PubChem CID 25010100) has the molecular formula C16H14Cl2FNO5 and a molecular weight of 390.19 g/mol. Its IUPAC name is 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol
PubChem CID25010100
Molecular FormulaC16H14Cl2FNO5
Molecular Weight390.19 g/mol
Exact Mass389.02
IUPAC Name5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol
SMILESNC[C@H]1CCc2c(O)c(F)cc(-c3c(Cl)c(O)c(O)c(O)c3Cl)c2O1
InChIInChI=1S/C16H14Cl2FNO5/c17-10-9(11(18)14(23)15(24)13(10)22)7-3-8(19)12(21)6-2-1-5(4-20)25-16(6)7/h3,5,21-24H,1-2,4,20H2/t5-/m1/s1
InChIKeyPZODHOZCAFTJTC-RXMQYKEDSA-N
XLogP3.27
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol?
The IUPAC name of 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol (CID 25010100) is 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol.
What is the SMILES notation for 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol?
The canonical SMILES for 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol is NC[C@H]1CCc2c(O)c(F)cc(-c3c(Cl)c(O)c(O)c(O)c3Cl)c2O1.
What is the InChIKey of 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol?
The InChIKey is PZODHOZCAFTJTC-RXMQYKEDSA-N. The full InChI is InChI=1S/C16H14Cl2FNO5/c17-10-9(11(18)14(23)15(24)13(10)22)7-3-8(19)12(21)6-2-1-5(4-20)25-16(6)7/h3,5,21-24H,1-2,4,20H2/t5-/m1/s1.
What are the key properties of 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol?
5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol has a molecular weight of 390.19 g/mol, XLogP of 3.27, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol is sourced from PubChem (CID 25010100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).