2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide

C17H16BrF2NOS — CID 78152888

IUPAC2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide
SMILESO=C(NC(CSc1ccccc1)Cc1ccccc1)C(F)(F)Br
InChIInChI=1S/C17H16BrF2NOS/c18-17(19,20)16(22)21-14(11-13-7-3-1-4-8-13)12-23-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H,21,22)
InChIKeyJJRTVPSYNPIYFW-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.49
Rot. Bonds7

About 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide

2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide (PubChem CID 78152888) has the molecular formula C17H16BrF2NOS and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide
PubChem CID78152888
Molecular FormulaC17H16BrF2NOS
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide
SMILESO=C(NC(CSc1ccccc1)Cc1ccccc1)C(F)(F)Br
InChIInChI=1S/C17H16BrF2NOS/c18-17(19,20)16(22)21-14(11-13-7-3-1-4-8-13)12-23-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H,21,22)
InChIKeyJJRTVPSYNPIYFW-UHFFFAOYSA-N
XLogP4.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.49
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-[1-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropan-2-yl]-2-bromo-2,2-difluoroacetamide
CID 78152122
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
CID 75529808
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methyl-2-phenylsulfanylpropanamide
CID 11602612
2-amino-3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpropanamide
CID 107861005
N-benzyl-2-bromo-2,2-difluoroacetamide
CID 86212006
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
CID 23446079
(4R)-N,N-dimethyl-5-phenyl-4-[(2,2,2-trifluoroacetyl)amino]pentanamide
CID 102062038
2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
CID 21224335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide?
The IUPAC name of 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide (CID 78152888) is 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide.
What is the SMILES notation for 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide?
The canonical SMILES for 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide is O=C(NC(CSc1ccccc1)Cc1ccccc1)C(F)(F)Br.
What is the InChIKey of 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide?
The InChIKey is JJRTVPSYNPIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NOS/c18-17(19,20)16(22)21-14(11-13-7-3-1-4-8-13)12-23-15-9-5-2-6-10-15/h1-10,14H,11-12H2,(H,21,22).
What are the key properties of 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide?
2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide has a molecular weight of 400.29 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-N-(1-phenyl-3-phenylsulfanylpropan-2-yl)acetamide is sourced from PubChem (CID 78152888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).