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

C18H25BF3NO3 — CID 164684084

IUPACN-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide
SMILESCC(=O)NC(CCC(F)(F)F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H25BF3NO3/c1-12(24)23-15(10-11-18(20,21)22)13-6-8-14(9-7-13)19-25-16(2,3)17(4,5)26-19/h6-9,15H,10-11H2,1-5H3,(H,23,24)
InChIKeyRTCOVRJESBOMFB-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.51
Rot. Bonds5

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

N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide (PubChem CID 164684084) has the molecular formula C18H25BF3NO3 and a molecular weight of 371.21 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide
PubChem CID164684084
Molecular FormulaC18H25BF3NO3
Molecular Weight371.21 g/mol
Exact Mass371.19
IUPAC NameN-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide
SMILESCC(=O)NC(CCC(F)(F)F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H25BF3NO3/c1-12(24)23-15(10-11-18(20,21)22)13-6-8-14(9-7-13)19-25-16(2,3)17(4,5)26-19/h6-9,15H,10-11H2,1-5H3,(H,23,24)
InChIKeyRTCOVRJESBOMFB-UHFFFAOYSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
2,2,3,3,4,4,4-Heptafluoro-N-(1-phenylethyl)butanamide
CID 571344
2,2,2-Trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 778452
2,2,2-Trifluoro-n-[(1r)-1-phenylethyl]acetamide
CID 778453
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
5-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one
CID 59166168
(S)-tert-butyl (1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)carbamate
CID 67451913
(2S)-3,3,3-trifluoro-2-methyl-N-[(1R)-1-phenylethyl]propanamide
CID 177438213
N-[(1R)-1-[4-(Trifluoromethyl)phenyl]ethyl]acetamide
CID 11128137
N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 11701141
N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16644373
N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 35026548

Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide?
The IUPAC name of N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide (CID 164684084) is N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide.
What is the SMILES notation for N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide?
The canonical SMILES for N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide is CC(=O)NC(CCC(F)(F)F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide?
The InChIKey is RTCOVRJESBOMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BF3NO3/c1-12(24)23-15(10-11-18(20,21)22)13-6-8-14(9-7-13)19-25-16(2,3)17(4,5)26-19/h6-9,15H,10-11H2,1-5H3,(H,23,24).
What are the key properties of N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide?
N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide has a molecular weight of 371.21 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]acetamide is sourced from PubChem (CID 164684084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).