methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate

C16H18FNO2S — CID 61103428

IUPACmethyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C16H18FNO2S/c1-16(2,15(19)20-3)18-10-11-6-7-13(17)12(9-11)14-5-4-8-21-14/h4-9,18H,10H2,1-3H3
InChIKeyHBUSMFONKHRCCW-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate

methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate (PubChem CID 61103428) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate
PubChem CID61103428
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Namemethyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C16H18FNO2S/c1-16(2,15(19)20-3)18-10-11-6-7-13(17)12(9-11)14-5-4-8-21-14/h4-9,18H,10H2,1-3H3
InChIKeyHBUSMFONKHRCCW-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
Methyl 2-[[1-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetate
CID 134801409
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 4162855
methyl (2R)-3-benzylsulfanyl-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoate
CID 68862452
methyl (2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoate
CID 68862453
(2R)-3-benzylsulfanyl-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoic acid
CID 68862873
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 68862874
Methyl 2-[[2-[ditert-butyl(fluoro)silyl]-1-benzothiophen-7-yl]methylamino]acetate
CID 155716045
Methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate
CID 166606279
methyl (2R)-2-(benzylamino)-2-thiophen-3-ylacetate
CID 93406235
methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-thiophen-3-ylacetate
CID 134919002
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethylamino)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4580991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate (CID 61103428) is methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1ccc(F)c(-c2cccs2)c1.
What is the InChIKey of methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate?
The InChIKey is HBUSMFONKHRCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-16(2,15(19)20-3)18-10-11-6-7-13(17)12(9-11)14-5-4-8-21-14/h4-9,18H,10H2,1-3H3.
What are the key properties of methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate?
methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate has a molecular weight of 307.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 61103428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).