N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide

C25H39BF3NO3 — CID 140847357

IUPACN,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCCCCCN(CCCCCC)C(=O)c1ccc(B2OC(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C25H39BF3NO3/c1-6-8-10-12-16-30(17-13-11-9-7-2)23(31)21-15-14-20(18-22(21)25(27,28)29)26-32-19(3)24(4,5)33-26/h14-15,18-19H,6-13,16-17H2,1-5H3
InChIKeyNPUAYJJFLSVTHW-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.22
Rot. Bonds12

About N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide

N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 140847357) has the molecular formula C25H39BF3NO3 and a molecular weight of 469.40 g/mol. Its IUPAC name is N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID140847357
Molecular FormulaC25H39BF3NO3
Molecular Weight469.40 g/mol
Exact Mass469.30
IUPAC NameN,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCCCCCN(CCCCCC)C(=O)c1ccc(B2OC(C)C(C)(C)O2)cc1C(F)(F)F
InChIInChI=1S/C25H39BF3NO3/c1-6-8-10-12-16-30(17-13-11-9-7-2)23(31)21-15-14-20(18-22(21)25(27,28)29)26-32-19(3)24(4,5)33-26/h14-15,18-19H,6-13,16-17H2,1-5H3
InChIKeyNPUAYJJFLSVTHW-UHFFFAOYSA-N
XLogP6.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-heptyl-N-pentyl-3-(trifluoromethyl)benzamide
CID 91731393
2-fluoro-N-pentyl-3-(trifluoromethyl)-N-undecylbenzamide
CID 91731414
2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
1-N,1-N,3-N,3-N-tetraoctyl-4-(2,2,2-trifluoroacetyl)benzene-1,3-dicarboxamide
CID 10212247
N-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713479
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2,4-dimethoxy-N,N-dioctylbenzamide
CID 139819875
2-methyl-N,N-dipentylbenzamide
CID 4576290
N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 162516561

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 140847357) is N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCCCCCN(CCCCCC)C(=O)c1ccc(B2OC(C)C(C)(C)O2)cc1C(F)(F)F.
What is the InChIKey of N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is NPUAYJJFLSVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BF3NO3/c1-6-8-10-12-16-30(17-13-11-9-7-2)23(31)21-15-14-20(18-22(21)25(27,28)29)26-32-19(3)24(4,5)33-26/h14-15,18-19H,6-13,16-17H2,1-5H3.
What are the key properties of N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 469.40 g/mol, XLogP of 6.22, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 140847357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).