3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol

C12H16FNO4 — CID 168597125

IUPAC3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(OC2COC2)c(F)c1
InChIInChI=1S/C12H16FNO4/c13-11-3-8(14-4-9(16)5-15)1-2-12(11)18-10-6-17-7-10/h1-3,9-10,14-16H,4-7H2
InChIKeyIUDKZHJACOMIAA-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.37
Rot. Bonds6

About 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol

3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol (PubChem CID 168597125) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol
PubChem CID168597125
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(OC2COC2)c(F)c1
InChIInChI=1S/C12H16FNO4/c13-11-3-8(14-4-9(16)5-15)1-2-12(11)18-10-6-17-7-10/h1-3,9-10,14-16H,4-7H2
InChIKeyIUDKZHJACOMIAA-UHFFFAOYSA-N
XLogP0.37
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.37
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

3-[4-(difluoromethoxy)-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168594474
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
5-[[3-fluoro-4-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537955
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593176
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
3-(3-cyclopentyloxyanilino)propane-1,2-diol
CID 168595070
1-chloro-3-[4-(3-chloro-2-fluorophenoxy)-3-fluoroanilino]propan-2-ol
CID 168637695
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol
CID 168597020
3-(4-chloroanilino)propane-1,2-diol
CID 76891534

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol (CID 168597125) is 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol is OCC(O)CNc1ccc(OC2COC2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol?
The InChIKey is IUDKZHJACOMIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c13-11-3-8(14-4-9(16)5-15)1-2-12(11)18-10-6-17-7-10/h1-3,9-10,14-16H,4-7H2.
What are the key properties of 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol?
3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol has a molecular weight of 257.26 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(oxetan-3-yloxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168597125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).