2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide

C19H27BF3NO3 — CID 154713271

IUPAC2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)(C)C(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27BF3NO3/c1-16(2,3)15(25)24-14(20-26-17(4,5)18(6,7)27-20)12-8-10-13(11-9-12)19(21,22)23/h8-11,14H,1-7H3,(H,24,25)/t14-/m0/s1
InChIKeyLTHPPQDIQRSYMR-AWEZNQCLSA-N
MW385.24 g/mol
LogP4.54
Rot. Bonds3

About 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide

2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 154713271) has the molecular formula C19H27BF3NO3 and a molecular weight of 385.24 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID154713271
Molecular FormulaC19H27BF3NO3
Molecular Weight385.24 g/mol
Exact Mass385.20
IUPAC Name2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)(C)C(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27BF3NO3/c1-16(2,3)15(25)24-14(20-26-17(4,5)18(6,7)27-20)12-8-10-13(11-9-12)19(21,22)23/h8-11,14H,1-7H3,(H,24,25)/t14-/m0/s1
InChIKeyLTHPPQDIQRSYMR-AWEZNQCLSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 54.54
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-[4-(trifluoromethyl)benzyl]acetamide
CID 23132710
2,2,2-trifluoro-N-(4-methylbenzyl)acetamide
CID 3472115
4-Vinylbenzyltrifluoroacetamide
CID 18970210
2,2,3,3,4,4,4-heptafluoro-N-[[4-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]phenyl]methyl]butanamide
CID 4526280
N-[[4-[[(2,2,3,3,3-Pentafluoropropionyl)amino]methyl]phenyl]methyl]-2,2,3,3,3-pentafluoropropanamide
CID 91739757
Propyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
CID 137951537
(Z)-N,N-diethyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976353
(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
(Z)-N-cyclohexyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154711601

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 154713271) is 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)(C)C(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is LTHPPQDIQRSYMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27BF3NO3/c1-16(2,3)15(25)24-14(20-26-17(4,5)18(6,7)27-20)12-8-10-13(11-9-12)19(21,22)23/h8-11,14H,1-7H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide?
2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 385.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 154713271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).