N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

C20H27BF3NO3 — CID 167713480

IUPACN-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC3CCCCC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C20H27BF3NO3/c1-18(2)19(3,4)28-21(27-18)13-10-11-15(16(12-13)20(22,23)24)17(26)25-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,25,26)
InChIKeyPBGLQHXUQOQNJL-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.07
Rot. Bonds3

About N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide

N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 167713480) has the molecular formula C20H27BF3NO3 and a molecular weight of 397.25 g/mol. Its IUPAC name is N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID167713480
Molecular FormulaC20H27BF3NO3
Molecular Weight397.25 g/mol
Exact Mass397.20
IUPAC NameN-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NC3CCCCC3)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C20H27BF3NO3/c1-18(2)19(3,4)28-21(27-18)13-10-11-15(16(12-13)20(22,23)24)17(26)25-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,25,26)
InChIKeyPBGLQHXUQOQNJL-UHFFFAOYSA-N
XLogP4.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.07
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-(cyclohexylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 167713479
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164513669
N-cyclopentyl-4-iodo-2-(trifluoromethyl)benzamide
CID 171921545
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486566
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
N-cycloheptyl-2,5-bis(trifluoromethyl)benzamide
CID 154183333
N-cyclohexyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31852499
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
N-(cyclohexylcarbamoyl)-4-methoxy-2-(trifluoromethyl)benzamide
CID 143825373
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide (CID 167713480) is N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide is CC1(C)OB(c2ccc(C(=O)NC3CCCCC3)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is PBGLQHXUQOQNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BF3NO3/c1-18(2)19(3,4)28-21(27-18)13-10-11-15(16(12-13)20(22,23)24)17(26)25-14-8-6-5-7-9-14/h10-12,14H,5-9H2,1-4H3,(H,25,26).
What are the key properties of N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide?
N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 397.25 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 167713480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).