2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C16H22BF3N2O2 — CID 153498827

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(F)c(N)c(N3CCC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C16H22BF3N2O2/c1-14(2)15(3,4)24-17(23-14)10-7-11(18)13(21)12(8-10)22-6-5-16(19,20)9-22/h7-8H,5-6,9,21H2,1-4H3
InChIKeyAEIMNLKDJNHNSS-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.55
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 153498827) has the molecular formula C16H22BF3N2O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID153498827
Molecular FormulaC16H22BF3N2O2
Molecular Weight342.17 g/mol
Exact Mass342.17
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(F)c(N)c(N3CCC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C16H22BF3N2O2/c1-14(2)15(3,4)24-17(23-14)10-7-11(18)13(21)12(8-10)22-6-5-16(19,20)9-22/h7-8H,5-6,9,21H2,1-4H3
InChIKeyAEIMNLKDJNHNSS-UHFFFAOYSA-N
XLogP2.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 153498827) is 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(F)c(N)c(N3CCC(F)(F)C3)c2)OC1(C)C.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is AEIMNLKDJNHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF3N2O2/c1-14(2)15(3,4)24-17(23-14)10-7-11(18)13(21)12(8-10)22-6-5-16(19,20)9-22/h7-8H,5-6,9,21H2,1-4H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 342.17 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 153498827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).