2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol

C14H20BF2NO3 — CID 147142365

IUPAC2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
SMILESCC1(C)OB(c2c(F)cc(NCCO)cc2F)OC1(C)C
InChIInChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)12-10(16)7-9(8-11(12)17)18-5-6-19/h7-8,18-19H,5-6H2,1-4H3
InChIKeyBSJMHSKMTCFMBW-UHFFFAOYSA-N
MW299.13 g/mol
LogP1.67
Rot. Bonds4

About 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol

2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol (PubChem CID 147142365) has the molecular formula C14H20BF2NO3 and a molecular weight of 299.13 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
PubChem CID147142365
Molecular FormulaC14H20BF2NO3
Molecular Weight299.13 g/mol
Exact Mass299.15
IUPAC Name2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
SMILESCC1(C)OB(c2c(F)cc(NCCO)cc2F)OC1(C)C
InChIInChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)12-10(16)7-9(8-11(12)17)18-5-6-19/h7-8,18-19H,5-6H2,1-4H3
InChIKeyBSJMHSKMTCFMBW-UHFFFAOYSA-N
XLogP1.67
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The IUPAC name of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol (CID 147142365) is 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol.
What is the SMILES notation for 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The canonical SMILES for 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol is CC1(C)OB(c2c(F)cc(NCCO)cc2F)OC1(C)C.
What is the InChIKey of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The InChIKey is BSJMHSKMTCFMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BF2NO3/c1-13(2)14(3,4)21-15(20-13)12-10(16)7-9(8-11(12)17)18-5-6-19/h7-8,18-19H,5-6H2,1-4H3.
What are the key properties of 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol has a molecular weight of 299.13 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol is sourced from PubChem (CID 147142365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).