3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide

C36H38BF2IN2O4 — CID 159302693

IUPAC3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)cc1F.Cc1ccc(C(=O)Nc2ccc(C)c(I)c2)cc1F
InChIInChI=1S/C21H25BFNO3.C15H13FINO/c1-13-8-10-16(24-19(25)15-9-7-14(2)18(23)11-15)12-17(13)22-26-20(3,4)21(5,6)27-22;1-9-3-5-11(7-13(9)16)15(19)18-12-6-4-10(2)14(17)8-12/h7-12H,1-6H3,(H,24,25);3-8H,1-2H3,(H,18,19)
InChIKeyLBNMNIRTEFAKJE-UHFFFAOYSA-N
MW738.42 g/mol
LogP8.29
Rot. Bonds5

About 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide

3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (PubChem CID 159302693) has the molecular formula C36H38BF2IN2O4 and a molecular weight of 738.42 g/mol. Its IUPAC name is 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
PubChem CID159302693
Molecular FormulaC36H38BF2IN2O4
Molecular Weight738.42 g/mol
Exact Mass738.19
IUPAC Name3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)cc1F.Cc1ccc(C(=O)Nc2ccc(C)c(I)c2)cc1F
InChIInChI=1S/C21H25BFNO3.C15H13FINO/c1-13-8-10-16(24-19(25)15-9-7-14(2)18(23)11-15)12-17(13)22-26-20(3,4)21(5,6)27-22;1-9-3-5-11(7-13(9)16)15(19)18-12-6-4-10(2)14(17)8-12/h7-12H,1-6H3,(H,24,25);3-8H,1-2H3,(H,18,19)
InChIKeyLBNMNIRTEFAKJE-UHFFFAOYSA-N
XLogP8.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.42
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The IUPAC name of 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (CID 159302693) is 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(C)c(B3OC(C)(C)C(C)(C)O3)c2)cc1F.Cc1ccc(C(=O)Nc2ccc(C)c(I)c2)cc1F.
What is the InChIKey of 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The InChIKey is LBNMNIRTEFAKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BFNO3.C15H13FINO/c1-13-8-10-16(24-19(25)15-9-7-14(2)18(23)11-15)12-17(13)22-26-20(3,4)21(5,6)27-22;1-9-3-5-11(7-13(9)16)15(19)18-12-6-4-10(2)14(17)8-12/h7-12H,1-6H3,(H,24,25);3-8H,1-2H3,(H,18,19).
What are the key properties of 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide has a molecular weight of 738.42 g/mol, XLogP of 8.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is sourced from PubChem (CID 159302693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).