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

C16H21BF3NO3 — CID 18006346

IUPAC2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide
SMILESCC1(C)OB(c2ccc(CCNC(=O)C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H21BF3NO3/c1-14(2)15(3,4)24-17(23-14)12-7-5-11(6-8-12)9-10-21-13(22)16(18,19)20/h5-8H,9-10H2,1-4H3,(H,21,22)
InChIKeyNHOIGXPHOQDQNE-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.21
Rot. Bonds4

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

2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide (PubChem CID 18006346) has the molecular formula C16H21BF3NO3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide
PubChem CID18006346
Molecular FormulaC16H21BF3NO3
Molecular Weight343.15 g/mol
Exact Mass343.16
IUPAC Name2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide
SMILESCC1(C)OB(c2ccc(CCNC(=O)C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C16H21BF3NO3/c1-14(2)15(3,4)24-17(23-14)12-7-5-11(6-8-12)9-10-21-13(22)16(18,19)20/h5-8H,9-10H2,1-4H3,(H,21,22)
InChIKeyNHOIGXPHOQDQNE-UHFFFAOYSA-N
XLogP2.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide (CID 18006346) is 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide is CC1(C)OB(c2ccc(CCNC(=O)C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide?
The InChIKey is NHOIGXPHOQDQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO3/c1-14(2)15(3,4)24-17(23-14)12-7-5-11(6-8-12)9-10-21-13(22)16(18,19)20/h5-8H,9-10H2,1-4H3,(H,21,22).
What are the key properties of 2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide has a molecular weight of 343.15 g/mol, XLogP of 2.21, 4 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-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 18006346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).