1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine

C17H25BF2N2O2 — CID 140776998

IUPAC1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
SMILESCC1(C)OB(c2cc(F)c(CN3CCC(N)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H25BF2N2O2/c1-16(2)17(3,4)24-18(23-16)11-7-14(19)13(15(20)8-11)10-22-6-5-12(21)9-22/h7-8,12H,5-6,9-10,21H2,1-4H3
InChIKeyYGJSXHXUTLGTEZ-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.80
Rot. Bonds3

About 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine

1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 140776998) has the molecular formula C17H25BF2N2O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID140776998
Molecular FormulaC17H25BF2N2O2
Molecular Weight338.21 g/mol
Exact Mass338.20
IUPAC Name1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
SMILESCC1(C)OB(c2cc(F)c(CN3CCC(N)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H25BF2N2O2/c1-16(2)17(3,4)24-18(23-16)11-7-14(19)13(15(20)8-11)10-22-6-5-12(21)9-22/h7-8,12H,5-6,9-10,21H2,1-4H3
InChIKeyYGJSXHXUTLGTEZ-UHFFFAOYSA-N
XLogP1.80
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-amine
CID 142326312
(3-aminopyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731521
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731519
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
CID 169422720
(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
CID 176731114
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
CID 169422723
2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 140821318
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836422
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-amine
CID 24904864

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine (CID 140776998) is 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine is CC1(C)OB(c2cc(F)c(CN3CCC(N)C3)c(F)c2)OC1(C)C.
What is the InChIKey of 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is YGJSXHXUTLGTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BF2N2O2/c1-16(2)17(3,4)24-18(23-16)11-7-14(19)13(15(20)8-11)10-22-6-5-12(21)9-22/h7-8,12H,5-6,9-10,21H2,1-4H3.
What are the key properties of 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine?
1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 338.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 140776998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).