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

C14H21BFNO3 — CID 70975069

IUPAC2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
SMILESCC1(C)OB(c2ccc(NCCO)c(F)c2)OC1(C)C
InChIInChI=1S/C14H21BFNO3/c1-13(2)14(3,4)20-15(19-13)10-5-6-12(11(16)9-10)17-7-8-18/h5-6,9,17-18H,7-8H2,1-4H3
InChIKeyIARGGHWMCXTHNT-UHFFFAOYSA-N
MW281.14 g/mol
LogP1.53
Rot. Bonds4

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

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol (PubChem CID 70975069) has the molecular formula C14H21BFNO3 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
PubChem CID70975069
Molecular FormulaC14H21BFNO3
Molecular Weight281.14 g/mol
Exact Mass281.16
IUPAC Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
SMILESCC1(C)OB(c2ccc(NCCO)c(F)c2)OC1(C)C
InChIInChI=1S/C14H21BFNO3/c1-13(2)14(3,4)20-15(19-13)10-5-6-12(11(16)9-10)17-7-8-18/h5-6,9,17-18H,7-8H2,1-4H3
InChIKeyIARGGHWMCXTHNT-UHFFFAOYSA-N
XLogP1.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.53
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-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The IUPAC name of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol (CID 70975069) is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol.
What is the SMILES notation for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The canonical SMILES for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol is CC1(C)OB(c2ccc(NCCO)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The InChIKey is IARGGHWMCXTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BFNO3/c1-13(2)14(3,4)20-15(19-13)10-5-6-12(11(16)9-10)17-7-8-18/h5-6,9,17-18H,7-8H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol has a molecular weight of 281.14 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol is sourced from PubChem (CID 70975069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).