3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol

C11H11F4NO4 — CID 168594718

IUPAC3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol
SMILESOCC(O)CNc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C11H11F4NO4/c12-10(13)8-3-6(16-4-7(18)5-17)1-2-9(8)19-11(14,15)20-10/h1-3,7,16-18H,4-5H2
InChIKeyDJNJNQUAYSQVNU-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.46
Rot. Bonds4

About 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol

3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol (PubChem CID 168594718) has the molecular formula C11H11F4NO4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol
PubChem CID168594718
Molecular FormulaC11H11F4NO4
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol
SMILESOCC(O)CNc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C11H11F4NO4/c12-10(13)8-3-6(16-4-7(18)5-17)1-2-9(8)19-11(14,15)20-10/h1-3,7,16-18H,4-5H2
InChIKeyDJNJNQUAYSQVNU-UHFFFAOYSA-N
XLogP1.46
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
6-(2,3-dihydroxypropylamino)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 168597522
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
CID 154306048
3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propane-1,2-diol
CID 115121860
5-(2,3-dihydroxypropylamino)-3,3-dimethyl-1H-indol-2-one
CID 168596347
3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]propane-1,2-diol
CID 168597315
1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 3874272
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol (CID 168594718) is 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol is OCC(O)CNc1ccc2c(c1)C(F)(F)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol?
The InChIKey is DJNJNQUAYSQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO4/c12-10(13)8-3-6(16-4-7(18)5-17)1-2-9(8)19-11(14,15)20-10/h1-3,7,16-18H,4-5H2.
What are the key properties of 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol?
3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol has a molecular weight of 297.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol is sourced from PubChem (CID 168594718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).