N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C17H22BClFNO3 — CID 170807527

IUPACN-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(Cl)ccc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BClFNO3/c1-11(22)21-10-13(8-12-9-14(19)6-7-15(12)20)18-23-16(2,3)17(4,5)24-18/h6-9H,10H2,1-5H3,(H,21,22)
InChIKeyLGAPPDNUDMFXFC-UHFFFAOYSA-N
MW353.63 g/mol
LogP3.63
Rot. Bonds4

About N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807527) has the molecular formula C17H22BClFNO3 and a molecular weight of 353.63 g/mol. Its IUPAC name is N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807527
Molecular FormulaC17H22BClFNO3
Molecular Weight353.63 g/mol
Exact Mass353.14
IUPAC NameN-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC(=Cc1cc(Cl)ccc1F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BClFNO3/c1-11(22)21-10-13(8-12-9-14(19)6-7-15(12)20)18-23-16(2,3)17(4,5)24-18/h6-9H,10H2,1-5H3,(H,21,22)
InChIKeyLGAPPDNUDMFXFC-UHFFFAOYSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
N-[3-(2,4-difluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807803
N-[3-(2-amino-4,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808017
N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807722
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
N-[3-(2-bromo-4-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808917
N-[3-(5-chloro-2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808906
N-[3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807859
N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807843
N-[3-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808426
N-[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808299

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807527) is N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is CC(=O)NCC(=Cc1cc(Cl)ccc1F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is LGAPPDNUDMFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BClFNO3/c1-11(22)21-10-13(8-12-9-14(19)6-7-15(12)20)18-23-16(2,3)17(4,5)24-18/h6-9H,10H2,1-5H3,(H,21,22).
What are the key properties of N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 353.63 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).