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

C17H25BFNO3 — CID 171734938

IUPAC1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
SMILESCC1(C)OB(c2ccc(NCC3(O)CCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H25BFNO3/c1-15(2)16(3,4)23-18(22-15)12-6-7-14(13(19)10-12)20-11-17(21)8-5-9-17/h6-7,10,20-21H,5,8-9,11H2,1-4H3
InChIKeyDHMYGPDRVWTBKG-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.45
Rot. Bonds4

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

1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol (PubChem CID 171734938) has the molecular formula C17H25BFNO3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
PubChem CID171734938
Molecular FormulaC17H25BFNO3
Molecular Weight321.20 g/mol
Exact Mass321.19
IUPAC Name1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
SMILESCC1(C)OB(c2ccc(NCC3(O)CCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H25BFNO3/c1-15(2)16(3,4)23-18(22-15)12-6-7-14(13(19)10-12)20-11-17(21)8-5-9-17/h6-7,10,20-21H,5,8-9,11H2,1-4H3
InChIKeyDHMYGPDRVWTBKG-UHFFFAOYSA-N
XLogP2.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.45
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 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol (CID 171734938) is 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol is CC1(C)OB(c2ccc(NCC3(O)CCC3)c(F)c2)OC1(C)C.
What is the InChIKey of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol?
The InChIKey is DHMYGPDRVWTBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO3/c1-15(2)16(3,4)23-18(22-15)12-6-7-14(13(19)10-12)20-11-17(21)8-5-9-17/h6-7,10,20-21H,5,8-9,11H2,1-4H3.
What are the key properties of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol?
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol has a molecular weight of 321.20 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 171734938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).