N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C17H23BFNO3 — CID 176730240

IUPACN-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C1CC1
InChIInChI=1S/C17H23BFNO3/c1-16(2)17(3,4)23-18(22-16)13-9-6-11(10-14(13)19)15(21)20(5)12-7-8-12/h6,9-10,12H,7-8H2,1-5H3
InChIKeyFMKXWBATGZJWKW-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.36
Rot. Bonds3

About N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 176730240) has the molecular formula C17H23BFNO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID176730240
Molecular FormulaC17H23BFNO3
Molecular Weight319.19 g/mol
Exact Mass319.18
IUPAC NameN-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C1CC1
InChIInChI=1S/C17H23BFNO3/c1-16(2)17(3,4)23-18(22-16)13-9-6-11(10-14(13)19)15(21)20(5)12-7-8-12/h6,9-10,12H,7-8H2,1-5H3
InChIKeyFMKXWBATGZJWKW-UHFFFAOYSA-N
XLogP2.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.36
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-(Diethylcarbamoyl)phenylboronic Acid
CID 2773375
2-Fluoro-N,N-diisopropylbenzamide
CID 785786
N,N-Bis(1-methylethyl)benzamide
CID 88516
N-Benzyl-N-(1-cyclopropylethyl)-4-fluoro-benzamide
CID 2829750
N-butyl-N-ethyl-2-fluorobenzamide
CID 2164029
N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2758657
4-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl)morpholine
CID 2760141
N-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 17750267
N,N-Diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 17998910
(3-(Diethylamine-1-carbonyl)phenyl)boronic acid pinacol ester
CID 17998929
4-(Dimethylcarbamoyl)-3-fluorobenzeneboronic acid
CID 44717474
(3-(Piperidine-1-carbonyl)phenyl)boronic acid pinacol ester
CID 46739027

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 176730240) is N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is FMKXWBATGZJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BFNO3/c1-16(2)17(3,4)23-18(22-16)13-9-6-11(10-14(13)19)15(21)20(5)12-7-8-12/h6,9-10,12H,7-8H2,1-5H3.
What are the key properties of N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 319.19 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 176730240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).