(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C18H24BF2NO3 — CID 169452497

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cccc(C(=O)N2CCC(F)(F)C2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BF2NO3/c1-12-7-6-8-13(15(23)22-10-9-18(20,21)11-22)14(12)19-24-16(2,3)17(4,5)25-19/h6-8H,9-11H2,1-5H3
InChIKeyJYQCHHOQFCLQHM-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.78
Rot. Bonds2

About (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 169452497) has the molecular formula C18H24BF2NO3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID169452497
Molecular FormulaC18H24BF2NO3
Molecular Weight351.20 g/mol
Exact Mass351.18
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cccc(C(=O)N2CCC(F)(F)C2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H24BF2NO3/c1-12-7-6-8-13(15(23)22-10-9-18(20,21)11-22)14(12)19-24-16(2,3)17(4,5)25-19/h6-8H,9-11H2,1-5H3
InChIKeyJYQCHHOQFCLQHM-UHFFFAOYSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611419
(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 169452148
(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171905793
(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone
CID 168678164
(4,4-difluoropiperidin-1-yl)-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanone
CID 168678134
(3-fluoro-3-methylpyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162343103
(3,3-difluoropiperidin-1-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanone
CID 171396815
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
(3,3-difluoropyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 122269158
(3-fluoro-3-methylpyrrolidin-1-yl)-(2-propan-2-ylphenyl)methanone
CID 164984129
3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 169452497) is (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1cccc(C(=O)N2CCC(F)(F)C2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is JYQCHHOQFCLQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF2NO3/c1-12-7-6-8-13(15(23)22-10-9-18(20,21)11-22)14(12)19-24-16(2,3)17(4,5)25-19/h6-8H,9-11H2,1-5H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 351.20 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 169452497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).