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

C16H15F4NO5 — CID 143663597

IUPAC5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine
SMILESCN.Oc1cc(-c2cc(F)cc3c2OCCO3)c(C(F)(F)F)c(O)c1O
InChIInChI=1S/C15H10F4O5.CH5N/c16-6-3-8(14-10(4-6)23-1-2-24-14)7-5-9(20)12(21)13(22)11(7)15(17,18)19;1-2/h3-5,20-22H,1-2H2;2H2,1H3
InChIKeyHKORLSMPPHAYNO-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.97
Rot. Bonds1

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

5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine (PubChem CID 143663597) has the molecular formula C16H15F4NO5 and a molecular weight of 377.29 g/mol. Its IUPAC name is 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine.

Molecular Properties

Compound Name5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine
PubChem CID143663597
Molecular FormulaC16H15F4NO5
Molecular Weight377.29 g/mol
Exact Mass377.09
IUPAC Name5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine
SMILESCN.Oc1cc(-c2cc(F)cc3c2OCCO3)c(C(F)(F)F)c(O)c1O
InChIInChI=1S/C15H10F4O5.CH5N/c16-6-3-8(14-10(4-6)23-1-2-24-14)7-5-9(20)12(21)13(22)11(7)15(17,18)19;1-2/h3-5,20-22H,1-2H2;2H2,1H3
InChIKeyHKORLSMPPHAYNO-UHFFFAOYSA-N
XLogP2.97
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.97
H-Bond Donors ≤ 54
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-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine?
The IUPAC name of 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine (CID 143663597) is 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine.
What is the SMILES notation for 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine?
The canonical SMILES for 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine is CN.Oc1cc(-c2cc(F)cc3c2OCCO3)c(C(F)(F)F)c(O)c1O.
What is the InChIKey of 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine?
The InChIKey is HKORLSMPPHAYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O5.CH5N/c16-6-3-8(14-10(4-6)23-1-2-24-14)7-5-9(20)12(21)13(22)11(7)15(17,18)19;1-2/h3-5,20-22H,1-2H2;2H2,1H3.
What are the key properties of 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine?
5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine has a molecular weight of 377.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine is sourced from PubChem (CID 143663597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).