[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile

C16H19BFN3O3 — CID 145089152

IUPAC[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile
SMILESCN(C)/C(=B\C#N)NC1(c2cc(O)ccc2F)COCCC1C=O
InChIInChI=1S/C16H19BFN3O3/c1-21(2)15(17-10-19)20-16(9-24-6-5-11(16)8-22)13-7-12(23)3-4-14(13)18/h3-4,7-8,11,20,23H,5-6,9H2,1-2H3
InChIKeyQQDPZQPQRIUHMW-UHFFFAOYSA-N
MW331.16 g/mol
LogP0.39
Rot. Bonds5

About [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile

[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile (PubChem CID 145089152) has the molecular formula C16H19BFN3O3 and a molecular weight of 331.16 g/mol. Its IUPAC name is [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile.

Molecular Properties

Compound Name[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile
PubChem CID145089152
Molecular FormulaC16H19BFN3O3
Molecular Weight331.16 g/mol
Exact Mass331.15
IUPAC Name[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile
SMILESCN(C)/C(=B\C#N)NC1(c2cc(O)ccc2F)COCCC1C=O
InChIInChI=1S/C16H19BFN3O3/c1-21(2)15(17-10-19)20-16(9-24-6-5-11(16)8-22)13-7-12(23)3-4-14(13)18/h3-4,7-8,11,20,23H,5-6,9H2,1-2H3
InChIKeyQQDPZQPQRIUHMW-UHFFFAOYSA-N
XLogP0.39
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile?
The IUPAC name of [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile (CID 145089152) is [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile.
What is the SMILES notation for [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile?
The canonical SMILES for [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile is CN(C)/C(=B\C#N)NC1(c2cc(O)ccc2F)COCCC1C=O.
What is the InChIKey of [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile?
The InChIKey is QQDPZQPQRIUHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFN3O3/c1-21(2)15(17-10-19)20-16(9-24-6-5-11(16)8-22)13-7-12(23)3-4-14(13)18/h3-4,7-8,11,20,23H,5-6,9H2,1-2H3.
What are the key properties of [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile?
[dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile has a molecular weight of 331.16 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-[[3-(2-fluoro-5-hydroxyphenyl)-4-formyloxan-3-yl]amino]methylidene]boranylformonitrile is sourced from PubChem (CID 145089152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).