N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide

C20H31BFNO3 — CID 162416438

IUPACN-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(CCB1OC(C)(C)C(C)(C)O1)c1cccc(F)c1
InChIInChI=1S/C20H31BFNO3/c1-18(2,3)17(24)23-16(14-9-8-10-15(22)13-14)11-12-21-25-19(4,5)20(6,7)26-21/h8-10,13,16H,11-12H2,1-7H3,(H,23,24)
InChIKeyLYJDOSWAKVKVNR-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.51
Rot. Bonds5

About N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide

N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide (PubChem CID 162416438) has the molecular formula C20H31BFNO3 and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide
PubChem CID162416438
Molecular FormulaC20H31BFNO3
Molecular Weight363.28 g/mol
Exact Mass363.24
IUPAC NameN-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(CCB1OC(C)(C)C(C)(C)O1)c1cccc(F)c1
InChIInChI=1S/C20H31BFNO3/c1-18(2,3)17(24)23-16(14-9-8-10-15(22)13-14)11-12-21-25-19(4,5)20(6,7)26-21/h8-10,13,16H,11-12H2,1-7H3,(H,23,24)
InChIKeyLYJDOSWAKVKVNR-UHFFFAOYSA-N
XLogP4.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.51
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

(9Z,12Z)-N-[1-(4-fluorophenyl)ethyl]octadeca-9,12-dienamide
CID 162652374
Benzamide, N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CID 57415694
Zinc00409777
CID 6951743
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
5-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one
CID 59166168
(S)-tert-butyl (1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)carbamate
CID 67451913
2,2-dimethyl-N-[(1R)-2-methylidene-1-phenylhexyl]propanamide
CID 44592691
2,2-dimethyl-N-[1-(2-methylphenyl)propyl]propanamide
CID 56922224
N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 11701141
N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16644373
N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 35026548
N-[1-(3-fluorophenyl)ethyl]acetamide
CID 45839235

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide (CID 162416438) is N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(CCB1OC(C)(C)C(C)(C)O1)c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide?
The InChIKey is LYJDOSWAKVKVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BFNO3/c1-18(2,3)17(24)23-16(14-9-8-10-15(22)13-14)11-12-21-25-19(4,5)20(6,7)26-21/h8-10,13,16H,11-12H2,1-7H3,(H,23,24).
What are the key properties of N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide?
N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 162416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).