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

C15H21BFNO3 — CID 171905762

IUPAC2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCNC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H21BFNO3/c1-9-7-10(13(19)18-6)12(17)8-11(9)16-20-14(2,3)15(4,5)21-16/h7-8H,1-6H3,(H,18,19)
InChIKeyWFVAGWRXAVXTLH-UHFFFAOYSA-N
MW293.15 g/mol
LogP1.79
Rot. Bonds2

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

2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 171905762) has the molecular formula C15H21BFNO3 and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID171905762
Molecular FormulaC15H21BFNO3
Molecular Weight293.15 g/mol
Exact Mass293.16
IUPAC Name2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCNC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H21BFNO3/c1-9-7-10(13(19)18-6)12(17)8-11(9)16-20-14(2,3)15(4,5)21-16/h7-8H,1-6H3,(H,18,19)
InChIKeyWFVAGWRXAVXTLH-UHFFFAOYSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 51.79
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-ethyl-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905763
N-(cyclopropylmethyl)-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905768
(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171905793
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 162764941
5-amino-4-fluoro-N,2-dimethylbenzamide
CID 130507342
4-fluoro-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99973113
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905608
5-fluoro-2-methyl-N-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 170553251
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 140761252
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 169075272

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 171905762) is 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CNC(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is WFVAGWRXAVXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFNO3/c1-9-7-10(13(19)18-6)12(17)8-11(9)16-20-14(2,3)15(4,5)21-16/h7-8H,1-6H3,(H,18,19).
What are the key properties of 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 293.15 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 171905762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).