(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol

C15H12Cl2FNO3 — CID 25026463

IUPAC(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNC[C@H]1COc2c(O)c(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO3/c16-9-2-1-3-10(17)12(9)8-4-11(18)13(20)15-14(8)22-7(5-19)6-21-15/h1-4,7,20H,5-6,19H2/t7-/m0/s1
InChIKeyOIZDFKLNZVDBLZ-ZETCQYMHSA-N
MW344.17 g/mol
LogP3.60
Rot. Bonds2

About (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol

(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 25026463) has the molecular formula C15H12Cl2FNO3 and a molecular weight of 344.17 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID25026463
Molecular FormulaC15H12Cl2FNO3
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNC[C@H]1COc2c(O)c(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO3/c16-9-2-1-3-10(17)12(9)8-4-11(18)13(20)15-14(8)22-7(5-19)6-21-15/h1-4,7,20H,5-6,19H2/t7-/m0/s1
InChIKeyOIZDFKLNZVDBLZ-ZETCQYMHSA-N
XLogP3.60
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol (CID 25026463) is (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol is NC[C@H]1COc2c(O)c(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is OIZDFKLNZVDBLZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H12Cl2FNO3/c16-9-2-1-3-10(17)12(9)8-4-11(18)13(20)15-14(8)22-7(5-19)6-21-15/h1-4,7,20H,5-6,19H2/t7-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 344.17 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 25026463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).