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

C16H14Cl2FNO4 — CID 25009928

IUPAC4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol
SMILESNC[C@H]1CCc2c(O)c(F)cc(-c3c(Cl)cc(O)c(O)c3Cl)c2O1
InChIInChI=1S/C16H14Cl2FNO4/c17-9-4-11(21)15(23)13(18)12(9)8-3-10(19)14(22)7-2-1-6(5-20)24-16(7)8/h3-4,6,21-23H,1-2,5,20H2/t6-/m1/s1
InChIKeyHJJUGXMNNVLSQM-ZCFIWIBFSA-N
MW374.20 g/mol
LogP3.57
Rot. Bonds2

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

4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol (PubChem CID 25009928) has the molecular formula C16H14Cl2FNO4 and a molecular weight of 374.20 g/mol. Its IUPAC name is 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol.

Molecular Properties

Compound Name4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol
PubChem CID25009928
Molecular FormulaC16H14Cl2FNO4
Molecular Weight374.20 g/mol
Exact Mass373.03
IUPAC Name4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol
SMILESNC[C@H]1CCc2c(O)c(F)cc(-c3c(Cl)cc(O)c(O)c3Cl)c2O1
InChIInChI=1S/C16H14Cl2FNO4/c17-9-4-11(21)15(23)13(18)12(9)8-3-10(19)14(22)7-2-1-6(5-20)24-16(7)8/h3-4,6,21-23H,1-2,5,20H2/t6-/m1/s1
InChIKeyHJJUGXMNNVLSQM-ZCFIWIBFSA-N
XLogP3.57
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol?
The IUPAC name of 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol (CID 25009928) is 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol.
What is the SMILES notation for 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol?
The canonical SMILES for 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol is NC[C@H]1CCc2c(O)c(F)cc(-c3c(Cl)cc(O)c(O)c3Cl)c2O1.
What is the InChIKey of 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol?
The InChIKey is HJJUGXMNNVLSQM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C16H14Cl2FNO4/c17-9-4-11(21)15(23)13(18)12(9)8-3-10(19)14(22)7-2-1-6(5-20)24-16(7)8/h3-4,6,21-23H,1-2,5,20H2/t6-/m1/s1.
What are the key properties of 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol?
4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol has a molecular weight of 374.20 g/mol, XLogP of 3.57, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol is sourced from PubChem (CID 25009928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).