[N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite

C12H18BF2N3O2S — CID 162757723

IUPAC[N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite
SMILESCC1(C)OB(c2cc(F)c(N)c(N(N)SF)c2)OC1(C)C
InChIInChI=1S/C12H18BF2N3O2S/c1-11(2)12(3,4)20-13(19-11)7-5-8(14)10(16)9(6-7)18(17)21-15/h5-6H,16-17H2,1-4H3
InChIKeyNJEYKLJFKHBHDP-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.92
Rot. Bonds3

About [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite

[N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite (PubChem CID 162757723) has the molecular formula C12H18BF2N3O2S and a molecular weight of 317.17 g/mol. Its IUPAC name is [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite.

Molecular Properties

Compound Name[N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite
PubChem CID162757723
Molecular FormulaC12H18BF2N3O2S
Molecular Weight317.17 g/mol
Exact Mass317.12
IUPAC Name[N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite
SMILESCC1(C)OB(c2cc(F)c(N)c(N(N)SF)c2)OC1(C)C
InChIInChI=1S/C12H18BF2N3O2S/c1-11(2)12(3,4)20-13(19-11)7-5-8(14)10(16)9(6-7)18(17)21-15/h5-6H,16-17H2,1-4H3
InChIKeyNJEYKLJFKHBHDP-UHFFFAOYSA-N
XLogP1.92
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
3,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162467123
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 162342484
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-bromo-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 162785377
2-(3,5-difluoro-4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169355488
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazine
CID 75487385
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 124709301

Frequently Asked Questions

What is the IUPAC name of [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite?
The IUPAC name of [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite (CID 162757723) is [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite.
What is the SMILES notation for [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite?
The canonical SMILES for [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite is CC1(C)OB(c2cc(F)c(N)c(N(N)SF)c2)OC1(C)C.
What is the InChIKey of [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite?
The InChIKey is NJEYKLJFKHBHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BF2N3O2S/c1-11(2)12(3,4)20-13(19-11)7-5-8(14)10(16)9(6-7)18(17)21-15/h5-6H,16-17H2,1-4H3.
What are the key properties of [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite?
[N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite has a molecular weight of 317.17 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N,2-diamino-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino] thiohypofluorite is sourced from PubChem (CID 162757723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).