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

C19H27BF3NO3 — CID 132937323

IUPAC2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C)(CB1OC(C)(C)C(C)(C)O1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27BF3NO3/c1-7-18(6,12-20-26-16(2,3)17(4,5)27-20)15(25)24-14-10-8-13(9-11-14)19(21,22)23/h8-11H,7,12H2,1-6H3,(H,24,25)
InChIKeyWYLSTDUAHFKMEV-UHFFFAOYSA-N
MW385.24 g/mol
LogP5.15
Rot. Bonds5

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

2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 132937323) has the molecular formula C19H27BF3NO3 and a molecular weight of 385.24 g/mol. Its IUPAC name is 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID132937323
Molecular FormulaC19H27BF3NO3
Molecular Weight385.24 g/mol
Exact Mass385.20
IUPAC Name2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCCC(C)(CB1OC(C)(C)C(C)(C)O1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27BF3NO3/c1-7-18(6,12-20-26-16(2,3)17(4,5)27-20)15(25)24-14-10-8-13(9-11-14)19(21,22)23/h8-11H,7,12H2,1-6H3,(H,24,25)
InChIKeyWYLSTDUAHFKMEV-UHFFFAOYSA-N
XLogP5.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.24
LogP ≤ 55.15
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-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132937327
2-(ethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 62833542
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 166001274
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
N-(4-acetamidophenyl)-2-(aminomethyl)-2-methylbutanamide
CID 114290300
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
2,2-dimethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]propanamide
CID 771812
2,2-dichloro-1-methyl-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 17071382
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2,2,3,3,4,4,4-heptafluoro-N-[4-(trifluoromethyl)phenyl]butanamide
CID 17071374
2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155556009

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide (CID 132937323) is 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide is CCC(C)(CB1OC(C)(C)C(C)(C)O1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is WYLSTDUAHFKMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BF3NO3/c1-7-18(6,12-20-26-16(2,3)17(4,5)27-20)15(25)24-14-10-8-13(9-11-14)19(21,22)23/h8-11H,7,12H2,1-6H3,(H,24,25).
What are the key properties of 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?
2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 385.24 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 132937323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).