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

C21H23BF3NO3 — CID 155929581

IUPAC2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
SMILESCC1(C)OB(c2cccc([C@@H](NC(=O)C(F)(F)F)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C21H23BF3NO3/c1-19(2)20(3,4)29-22(28-19)16-12-8-11-15(13-16)17(14-9-6-5-7-10-14)26-18(27)21(23,24)25/h5-13,17H,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyJPWAMWXGKDRLOX-KRWDZBQOSA-N
MW405.23 g/mol
LogP3.75
Rot. Bonds4

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

2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (PubChem CID 155929581) has the molecular formula C21H23BF3NO3 and a molecular weight of 405.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
PubChem CID155929581
Molecular FormulaC21H23BF3NO3
Molecular Weight405.23 g/mol
Exact Mass405.17
IUPAC Name2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
SMILESCC1(C)OB(c2cccc([C@@H](NC(=O)C(F)(F)F)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C21H23BF3NO3/c1-19(2)20(3,4)29-22(28-19)16-12-8-11-15(13-16)17(14-9-6-5-7-10-14)26-18(27)21(23,24)25/h5-13,17H,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyJPWAMWXGKDRLOX-KRWDZBQOSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.75
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-Diphenylmethylpropionamide
CID 4156638
N-benzhydryl-2,2,2-trifluoroacetamide
CID 870972
N-(1,2-Diphenylethyl)acetamide
CID 312930
N-(2-fluoro-1,2-diphenylethyl)acetamide
CID 101085488
4-(Cyclohexyl)aminomethyl phenyl boronic acid pinacol ester
CID 71306493
2,2-dimethyl-N-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 49818463
N-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56956755
N-[(R)-phenyl-[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56956756
N-(2,2-difluoro-1,2-diphenylethyl)acetamide
CID 101715485
N-[(1R,2R)-2-(dimethylamino)-1,2-diphenylethyl]-2,2,2-trifluoroacetamide
CID 132608843
N-(1,2-diphenylbut-3-enyl)-2,2,2-trifluoroacetamide
CID 134875230
N-[2,2-difluoro-1-(4-methylphenyl)-2-phenylethyl]acetamide
CID 134936950

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (CID 155929581) is 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is CC1(C)OB(c2cccc([C@@H](NC(=O)C(F)(F)F)c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The InChIKey is JPWAMWXGKDRLOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23BF3NO3/c1-19(2)20(3,4)29-22(28-19)16-12-8-11-15(13-16)17(14-9-6-5-7-10-14)26-18(27)21(23,24)25/h5-13,17H,1-4H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide has a molecular weight of 405.23 g/mol, XLogP of 3.75, 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-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 155929581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).