methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate

C15H15BrFNO2S — CID 43725007

IUPACmethyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccc(F)c(Br)c1)c1cccs1
InChIInChI=1S/C15H15BrFNO2S/c1-20-15(19)8-13(14-3-2-6-21-14)18-9-10-4-5-12(17)11(16)7-10/h2-7,13,18H,8-9H2,1H3
InChIKeyOZMYRIBTZUVEIO-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43725007) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID43725007
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Namemethyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccc(F)c(Br)c1)c1cccs1
InChIInChI=1S/C15H15BrFNO2S/c1-20-15(19)8-13(14-3-2-6-21-14)18-9-10-4-5-12(17)11(16)7-10/h2-7,13,18H,8-9H2,1H3
InChIKeyOZMYRIBTZUVEIO-UHFFFAOYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013
N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 81436822
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate (CID 43725007) is methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1ccc(F)c(Br)c1)c1cccs1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is OZMYRIBTZUVEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-20-15(19)8-13(14-3-2-6-21-14)18-9-10-4-5-12(17)11(16)7-10/h2-7,13,18H,8-9H2,1H3.
What are the key properties of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 372.26 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43725007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).