methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate

C15H15BrFNO2S — CID 82956328

IUPACmethyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(NCc1cccs1)c1cc(Br)ccc1F
InChIInChI=1S/C15H15BrFNO2S/c1-15(14(19)20-2,18-9-11-4-3-7-21-11)12-8-10(16)5-6-13(12)17/h3-8,18H,9H2,1-2H3
InChIKeyVJNQXSNMYRVRGP-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate

methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate (PubChem CID 82956328) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
PubChem CID82956328
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Namemethyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(NCc1cccs1)c1cc(Br)ccc1F
InChIInChI=1S/C15H15BrFNO2S/c1-15(14(19)20-2,18-9-11-4-3-7-21-11)12-8-10(16)5-6-13(12)17/h3-8,18H,9H2,1-2H3
InChIKeyVJNQXSNMYRVRGP-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromo-4-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 62913533
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
2-(3,4-difluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 60991456
2-(2,4-difluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 60991594
methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62488456
2-(3-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 54889525
2-(4-bromo-2-fluoroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 33216280
2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891133
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
1-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(thiophen-2-ylmethyl)urea
CID 71810708
methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate
CID 61103428
ethyl 2-(5-fluoro-2-pyridinyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 83119614

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate?
The IUPAC name of methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate (CID 82956328) is methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate is COC(=O)C(C)(NCc1cccs1)c1cc(Br)ccc1F.
What is the InChIKey of methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate?
The InChIKey is VJNQXSNMYRVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-15(14(19)20-2,18-9-11-4-3-7-21-11)12-8-10(16)5-6-13(12)17/h3-8,18H,9H2,1-2H3.
What are the key properties of methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate?
methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate has a molecular weight of 372.26 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)propanoate is sourced from PubChem (CID 82956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).