2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide

C16H18BF6NO3 — CID 164681013

IUPAC2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1(C)OB(c2ccc(CNC(=O)C(F)(F)F)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H18BF6NO3/c1-13(2)14(3,4)27-17(26-13)10-6-5-9(11(7-10)15(18,19)20)8-24-12(25)16(21,22)23/h5-7H,8H2,1-4H3,(H,24,25)
InChIKeySYOLKOBKHHISGE-UHFFFAOYSA-N
MW397.12 g/mol
LogP3.18
Rot. Bonds3

About 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 164681013) has the molecular formula C16H18BF6NO3 and a molecular weight of 397.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID164681013
Molecular FormulaC16H18BF6NO3
Molecular Weight397.12 g/mol
Exact Mass397.13
IUPAC Name2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1(C)OB(c2ccc(CNC(=O)C(F)(F)F)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H18BF6NO3/c1-13(2)14(3,4)27-17(26-13)10-6-5-9(11(7-10)15(18,19)20)8-24-12(25)16(21,22)23/h5-7H,8H2,1-4H3,(H,24,25)
InChIKeySYOLKOBKHHISGE-UHFFFAOYSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.12
LogP ≤ 53.18
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-Methylbenzylamine, TFA
CID 23383550
1-(6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 68783570
Propyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
CID 137951537
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976355
(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 138980771
(E)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146167155
(Z)-N-benzyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154711413
tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 154712253
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
CID 154713232
2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 154713271
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154718490
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 164681013) is 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide is CC1(C)OB(c2ccc(CNC(=O)C(F)(F)F)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is SYOLKOBKHHISGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BF6NO3/c1-13(2)14(3,4)27-17(26-13)10-6-5-9(11(7-10)15(18,19)20)8-24-12(25)16(21,22)23/h5-7H,8H2,1-4H3,(H,24,25).
What are the key properties of 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide?
2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 397.12 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 164681013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).