methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate

C13H13BrF3NO2S — CID 102114281

IUPACmethyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate
SMILESCOC(=O)/C(SC(F)(F)F)=C(/C)NCc1ccc(Br)cc1
InChIInChI=1S/C13H13BrF3NO2S/c1-8(11(12(19)20-2)21-13(15,16)17)18-7-9-3-5-10(14)6-4-9/h3-6,18H,7H2,1-2H3/b11-8+
InChIKeyWIZFBIDDCHOXNY-DHZHZOJOSA-N
MW384.22 g/mol
LogP4.20
Rot. Bonds5

About methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate

methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate (PubChem CID 102114281) has the molecular formula C13H13BrF3NO2S and a molecular weight of 384.22 g/mol. Its IUPAC name is methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate
PubChem CID102114281
Molecular FormulaC13H13BrF3NO2S
Molecular Weight384.22 g/mol
Exact Mass382.98
IUPAC Namemethyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate
SMILESCOC(=O)/C(SC(F)(F)F)=C(/C)NCc1ccc(Br)cc1
InChIInChI=1S/C13H13BrF3NO2S/c1-8(11(12(19)20-2)21-13(15,16)17)18-7-9-3-5-10(14)6-4-9/h3-6,18H,7H2,1-2H3/b11-8+
InChIKeyWIZFBIDDCHOXNY-DHZHZOJOSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate
CID 177435983
2-bromo-N-[(4-bromophenyl)methyl]-2-methylpropanamide
CID 116816881
N-[(4-bromophenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 104936890
2-amino-N-[(4-bromophenyl)methyl]-2-ethylbutanamide
CID 79810288
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
CID 145068790
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
N-[(4-bromophenyl)methyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119702529
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[2-[(4-bromophenyl)methylamino]ethyl]acetamide
CID 28684406
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate?
The IUPAC name of methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate (CID 102114281) is methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate is COC(=O)/C(SC(F)(F)F)=C(/C)NCc1ccc(Br)cc1.
What is the InChIKey of methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate?
The InChIKey is WIZFBIDDCHOXNY-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13BrF3NO2S/c1-8(11(12(19)20-2)21-13(15,16)17)18-7-9-3-5-10(14)6-4-9/h3-6,18H,7H2,1-2H3/b11-8+.
What are the key properties of methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate?
methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate has a molecular weight of 384.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate is sourced from PubChem (CID 102114281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).