4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C20H21BF3NO4 — CID 91759187

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H21BF3NO4/c1-18(2)19(3,4)29-21(28-18)14-7-5-13(6-8-14)17(26)25-15-9-11-16(12-10-15)27-20(22,23)24/h5-12H,1-4H3,(H,25,26)
InChIKeyQBMOENGHAPMNLD-UHFFFAOYSA-N
MW407.20 g/mol
LogP4.14
Rot. Bonds4

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 91759187) has the molecular formula C20H21BF3NO4 and a molecular weight of 407.20 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID91759187
Molecular FormulaC20H21BF3NO4
Molecular Weight407.20 g/mol
Exact Mass407.15
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H21BF3NO4/c1-18(2)19(3,4)29-21(28-18)14-7-5-13(6-8-14)17(26)25-15-9-11-16(12-10-15)27-20(22,23)24/h5-12H,1-4H3,(H,25,26)
InChIKeyQBMOENGHAPMNLD-UHFFFAOYSA-N
XLogP4.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
4-methylsulfinyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 51191579
N-(4-phenyldiazenylphenyl)-4-(trifluoromethoxy)benzamide
CID 7927077
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 163635299
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
[4-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] N,N-dimethylsulfamate
CID 3848312

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 91759187) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is CC1(C)OB(c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is QBMOENGHAPMNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF3NO4/c1-18(2)19(3,4)29-21(28-18)14-7-5-13(6-8-14)17(26)25-15-9-11-16(12-10-15)27-20(22,23)24/h5-12H,1-4H3,(H,25,26).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 407.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 91759187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).