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

C19H27BF3NO3 — CID 144796589

IUPAC(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane
SMILESCC.CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H21BF3NO3.C2H6/c1-15(2)16(3,4)25-18(24-15)11-5-6-12(13(19)9-11)14(23)22-8-7-17(20,21)10-22;1-2/h5-6,9H,7-8,10H2,1-4H3;1-2H3
InChIKeyQOPHFEXDXJMCNZ-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.63
Rot. Bonds2

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

(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane (PubChem CID 144796589) has the molecular formula C19H27BF3NO3 and a molecular weight of 385.24 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane
PubChem CID144796589
Molecular FormulaC19H27BF3NO3
Molecular Weight385.24 g/mol
Exact Mass385.20
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane
SMILESCC.CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H21BF3NO3.C2H6/c1-15(2)16(3,4)25-18(24-15)11-5-6-12(13(19)9-11)14(23)22-8-7-17(20,21)10-22;1-2/h5-6,9H,7-8,10H2,1-4H3;1-2H3
InChIKeyQOPHFEXDXJMCNZ-UHFFFAOYSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.63
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

1-(2,6-Difluorobenzoyl)pyrrolidine
CID 588246
4-(Diethylcarbamoyl)phenylboronic Acid
CID 2773375
1-(4,5-Difluoro-2-methylbenzoyl)pyrrolidine
CID 593452
2-Pyrrolidinone, 1-(4-fluorobenzoyl)-
CID 790873
N,N-Diethyl-2,5-difluorobenzamide
CID 5044848
2-(3-Fluorobenzoyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 579369
(2,3-Difluorophenyl)(pyrrolidin-1-yl)methanone
CID 588093
N-butyl-N-ethyl-2-fluorobenzamide
CID 2164029
2-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1-(isoindolin-2-yl)ethanone
CID 90283733
US11066365, Example 181
CID 140854287
N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2758657
N-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 17750267

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane (CID 144796589) is (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane is CC.CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)c(F)c2)OC1(C)C.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane?
The InChIKey is QOPHFEXDXJMCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BF3NO3.C2H6/c1-15(2)16(3,4)25-18(24-15)11-5-6-12(13(19)9-11)14(23)22-8-7-17(20,21)10-22;1-2/h5-6,9H,7-8,10H2,1-4H3;1-2H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane?
(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane has a molecular weight of 385.24 g/mol, XLogP of 3.63, 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)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane is sourced from PubChem (CID 144796589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).