methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate

C11H9BrF3NO3 — CID 101241069

IUPACmethyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@@](Br)(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3/c1-19-9(18)10(12,11(13,14)15)16-8(17)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)/t10-/m1/s1
InChIKeyIIMHIUKWPXYFBN-SNVBAGLBSA-N
MW340.10 g/mol
LogP2.24
Rot. Bonds3

About methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate

methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate (PubChem CID 101241069) has the molecular formula C11H9BrF3NO3 and a molecular weight of 340.10 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
PubChem CID101241069
Molecular FormulaC11H9BrF3NO3
Molecular Weight340.10 g/mol
Exact Mass338.97
IUPAC Namemethyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
SMILESCOC(=O)[C@@](Br)(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3/c1-19-9(18)10(12,11(13,14)15)16-8(17)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)/t10-/m1/s1
InChIKeyIIMHIUKWPXYFBN-SNVBAGLBSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
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methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
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methyl 2-benzamido-2-dimethoxyphosphoryl-2-(4-fluorophenyl)acetate
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methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
CID 15562203
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 21204889
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
N-[2-[2-[2-(trifluoromethoxy)ethyl]hydrazinyl]propan-2-yl]benzamide
CID 176650270
methyl 3,3,3-trifluoro-2-hydroxy-2-[(4-methylbenzoyl)amino]propanoate
CID 2729370
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate?
The IUPAC name of methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate (CID 101241069) is methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate is COC(=O)[C@@](Br)(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate?
The InChIKey is IIMHIUKWPXYFBN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H9BrF3NO3/c1-19-9(18)10(12,11(13,14)15)16-8(17)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate?
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate has a molecular weight of 340.10 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate is sourced from PubChem (CID 101241069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).