N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide

C13H15BrF3NO2 — CID 11291164

IUPACN-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)[C@H]([C@@H](O)CBr)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-9(19)18(8-10-5-3-2-4-6-10)12(11(20)7-14)13(15,16)17/h2-6,11-12,20H,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyOKDIGVYGXDKKPF-NWDGAFQWSA-N
MW354.17 g/mol
LogP2.72
Rot. Bonds5

About N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide

N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide (PubChem CID 11291164) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide
PubChem CID11291164
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)[C@H]([C@@H](O)CBr)C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-9(19)18(8-10-5-3-2-4-6-10)12(11(20)7-14)13(15,16)17/h2-6,11-12,20H,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyOKDIGVYGXDKKPF-NWDGAFQWSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
N-benzyl-N-(2-bromo-1-cyclopropylethyl)acetamide
CID 140734065
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
N-benzyl-N-(1-oxopropan-2-yl)acetamide
CID 19757605
N-benzyl-N-[(1S)-1-cyano-2,2-dimethylpropyl]acetamide
CID 102158521
3-[benzyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 2765888
N-benzyl-N-[methoxy(phenyl)methyl]acetamide
CID 102127516
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide (CID 11291164) is N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide is CC(=O)N(Cc1ccccc1)[C@H]([C@@H](O)CBr)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide?
The InChIKey is OKDIGVYGXDKKPF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-9(19)18(8-10-5-3-2-4-6-10)12(11(20)7-14)13(15,16)17/h2-6,11-12,20H,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide?
N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide has a molecular weight of 354.17 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R,3R)-4-bromo-1,1,1-trifluoro-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 11291164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).