4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine

C16H15F4NO4 — CID 143663570

IUPAC4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine
SMILESCN.Oc1cc(-c2cc(F)cc3c2OCCO3)c(C(F)(F)F)cc1O
InChIInChI=1S/C15H10F4O4.CH5N/c16-7-3-9(14-13(4-7)22-1-2-23-14)8-5-11(20)12(21)6-10(8)15(17,18)19;1-2/h3-6,20-21H,1-2H2;2H2,1H3
InChIKeyMYQHZVLCUBRDES-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.27
Rot. Bonds1

About 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine

4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine (PubChem CID 143663570) has the molecular formula C16H15F4NO4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine.

Molecular Properties

Compound Name4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine
PubChem CID143663570
Molecular FormulaC16H15F4NO4
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine
SMILESCN.Oc1cc(-c2cc(F)cc3c2OCCO3)c(C(F)(F)F)cc1O
InChIInChI=1S/C15H10F4O4.CH5N/c16-7-3-9(14-13(4-7)22-1-2-23-14)8-5-11(20)12(21)6-10(8)15(17,18)19;1-2/h3-6,20-21H,1-2H2;2H2,1H3
InChIKeyMYQHZVLCUBRDES-UHFFFAOYSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine?
The IUPAC name of 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine (CID 143663570) is 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine.
What is the SMILES notation for 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine?
The canonical SMILES for 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine is CN.Oc1cc(-c2cc(F)cc3c2OCCO3)c(C(F)(F)F)cc1O.
What is the InChIKey of 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine?
The InChIKey is MYQHZVLCUBRDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O4.CH5N/c16-7-3-9(14-13(4-7)22-1-2-23-14)8-5-11(20)12(21)6-10(8)15(17,18)19;1-2/h3-6,20-21H,1-2H2;2H2,1H3.
What are the key properties of 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine?
4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine has a molecular weight of 361.29 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine is sourced from PubChem (CID 143663570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).