2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C18H27BFNO3 — CID 171905608

IUPAC2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)NCC(C)C
InChIInChI=1S/C18H27BFNO3/c1-11(2)10-21-16(22)15-12(3)8-13(9-14(15)20)19-23-17(4,5)18(6,7)24-19/h8-9,11H,10H2,1-7H3,(H,21,22)
InChIKeyIMKHVRBGNLISLW-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.82
Rot. Bonds4

About 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 171905608) has the molecular formula C18H27BFNO3 and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID171905608
Molecular FormulaC18H27BFNO3
Molecular Weight335.23 g/mol
Exact Mass335.21
IUPAC Name2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)NCC(C)C
InChIInChI=1S/C18H27BFNO3/c1-11(2)10-21-16(22)15-12(3)8-13(9-14(15)20)19-23-17(4,5)18(6,7)24-19/h8-9,11H,10H2,1-7H3,(H,21,22)
InChIKeyIMKHVRBGNLISLW-UHFFFAOYSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.82
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

[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 171905624
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 171905620
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
2-methoxy-N-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166624944
1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
CID 168874985
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2,3,4,6-tetramethyl-N-(2-methylpropyl)benzamide
CID 123912379
1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 158027862
2-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890993
N-ethyl-2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905763
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 171905608) is 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(=O)NCC(C)C.
What is the InChIKey of 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is IMKHVRBGNLISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO3/c1-11(2)10-21-16(22)15-12(3)8-13(9-14(15)20)19-23-17(4,5)18(6,7)24-19/h8-9,11H,10H2,1-7H3,(H,21,22).
What are the key properties of 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 335.23 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 171905608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).