1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol

C16H25BF2N2O3 — CID 171735035

IUPAC1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1c(N)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C16H25BF2N2O3/c1-14(2,22)8-21-13-10(20)7-9(11(18)12(13)19)17-23-15(3,4)16(5,6)24-17/h7,21-22H,8,20H2,1-6H3
InChIKeyLAGONHCPIUTYPT-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.03
Rot. Bonds4

About 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol

1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol (PubChem CID 171735035) has the molecular formula C16H25BF2N2O3 and a molecular weight of 342.20 g/mol. Its IUPAC name is 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
PubChem CID171735035
Molecular FormulaC16H25BF2N2O3
Molecular Weight342.20 g/mol
Exact Mass342.19
IUPAC Name1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1c(N)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F
InChIInChI=1S/C16H25BF2N2O3/c1-14(2,22)8-21-13-10(20)7-9(11(18)12(13)19)17-23-15(3,4)16(5,6)24-17/h7,21-22H,8,20H2,1-6H3
InChIKeyLAGONHCPIUTYPT-UHFFFAOYSA-N
XLogP2.03
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol (CID 171735035) is 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol is CC(C)(O)CNc1c(N)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F.
What is the InChIKey of 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
The InChIKey is LAGONHCPIUTYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BF2N2O3/c1-14(2,22)8-21-13-10(20)7-9(11(18)12(13)19)17-23-15(3,4)16(5,6)24-17/h7,21-22H,8,20H2,1-6H3.
What are the key properties of 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol?
1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol has a molecular weight of 342.20 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 171735035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).