N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide

C15H20BClFNO3 — CID 123581899

IUPACN-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C15H20BClFNO3/c1-9(20)19-8-10-6-13(18)11(7-12(10)17)16-21-14(2,3)15(4,5)22-16/h6-7H,8H2,1-5H3,(H,19,20)
InChIKeyQDIPNEWINZDCCM-UHFFFAOYSA-N
MW327.59 g/mol
LogP2.41
Rot. Bonds3

About N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide

N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (PubChem CID 123581899) has the molecular formula C15H20BClFNO3 and a molecular weight of 327.59 g/mol. Its IUPAC name is N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
PubChem CID123581899
Molecular FormulaC15H20BClFNO3
Molecular Weight327.59 g/mol
Exact Mass327.12
IUPAC NameN-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C15H20BClFNO3/c1-9(20)19-8-10-6-13(18)11(7-12(10)17)16-21-14(2,3)15(4,5)22-16/h6-7H,8H2,1-5H3,(H,19,20)
InChIKeyQDIPNEWINZDCCM-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.59
LogP ≤ 52.41
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-[(2-chloro-6-fluorophenyl)methyl]acetamide
CID 2804271
N-[(2-chlorophenyl)methyl]acetamide
CID 4626868
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
CID 154713232
N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 164687237
N-{2-[1-(2-chloro-5-fluorobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}acetamide
CID 50964827
1-(3-{[(2-Chloro-6-fluorophenyl)methyl]amino}propyl)-2-pyrrolidinone
CID 17211948
N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 52852300
N-[1-(2-chloro-4-fluorophenyl)ethyl]acetamide
CID 60331518
N-[(2-chloro-4-fluorophenyl)methyl]acetamide
CID 68408094
{(R)-1-[4-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-propyl}-carbamic acid tert-butyl ester
CID 89544727
2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 89800646
N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 110477326

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The IUPAC name of N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (CID 123581899) is N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is CC(=O)NCc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Cl.
What is the InChIKey of N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The InChIKey is QDIPNEWINZDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClFNO3/c1-9(20)19-8-10-6-13(18)11(7-12(10)17)16-21-14(2,3)15(4,5)22-16/h6-7H,8H2,1-5H3,(H,19,20).
What are the key properties of N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide has a molecular weight of 327.59 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 123581899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).