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

C17H25BF2N2O3 — CID 174167227

IUPAC1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
SMILESCC1(C)OB(c2cc(N)c(NCC3(O)CCC3)c(F)c2F)OC1(C)C
InChIInChI=1S/C17H25BF2N2O3/c1-15(2)16(3,4)25-18(24-15)10-8-11(21)14(13(20)12(10)19)22-9-17(23)6-5-7-17/h8,22-23H,5-7,9,21H2,1-4H3
InChIKeyATWSEAGVHPHBLP-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.17
Rot. Bonds4

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

1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol (PubChem CID 174167227) has the molecular formula C17H25BF2N2O3 and a molecular weight of 354.21 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]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
PubChem CID174167227
Molecular FormulaC17H25BF2N2O3
Molecular Weight354.21 g/mol
Exact Mass354.19
IUPAC Name1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol
SMILESCC1(C)OB(c2cc(N)c(NCC3(O)CCC3)c(F)c2F)OC1(C)C
InChIInChI=1S/C17H25BF2N2O3/c1-15(2)16(3,4)25-18(24-15)10-8-11(21)14(13(20)12(10)19)22-9-17(23)6-5-7-17/h8,22-23H,5-7,9,21H2,1-4H3
InChIKeyATWSEAGVHPHBLP-UHFFFAOYSA-N
XLogP2.17
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.17
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]methyl]cyclobutan-1-ol?
The IUPAC name of 1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol (CID 174167227) is 1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-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]methyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol is CC1(C)OB(c2cc(N)c(NCC3(O)CCC3)c(F)c2F)OC1(C)C.
What is the InChIKey of 1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol?
The InChIKey is ATWSEAGVHPHBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF2N2O3/c1-15(2)16(3,4)25-18(24-15)10-8-11(21)14(13(20)12(10)19)22-9-17(23)6-5-7-17/h8,22-23H,5-7,9,21H2,1-4H3.
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]methyl]cyclobutan-1-ol?
1-[[6-amino-2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclobutan-1-ol has a molecular weight of 354.21 g/mol, XLogP of 2.17, 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]methyl]cyclobutan-1-ol is sourced from PubChem (CID 174167227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).