2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid

C14H14FNO2S — CID 117048761

IUPAC2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)(C(=O)O)c1ccc(N)cc1F
InChIInChI=1S/C14H14FNO2S/c1-14(13(17)18,8-10-3-2-6-19-10)11-5-4-9(16)7-12(11)15/h2-7H,8,16H2,1H3,(H,17,18)
InChIKeyRTSKUAGGXREQDX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid

2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid (PubChem CID 117048761) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
PubChem CID117048761
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)(C(=O)O)c1ccc(N)cc1F
InChIInChI=1S/C14H14FNO2S/c1-14(13(17)18,8-10-3-2-6-19-10)11-5-4-9(16)7-12(11)15/h2-7H,8,16H2,1H3,(H,17,18)
InChIKeyRTSKUAGGXREQDX-UHFFFAOYSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

{4-[(Thiophen-2-ylacetyl)amino]phenyl}acetic acid
CID 4652743
3-Chloro-4-(trifluoromethyl)aniline;2-methyl-2-thiophen-2-ylpropanoic acid
CID 67842918
2-[5-(4-Amino-3-fluorophenyl)thiophene-2-carbonyl]-1-methylcyclobutane-1-carboxylic acid
CID 69242641
1-[4-[4-(3-Amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264511
1-[4-[4-[5-Fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264776
2-[2-Amino-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
CID 174546182
2-[5-[(3-Fluoro-4-methylphenyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 28546366
2-[5-[(2-Fluoro-4-methylphenyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 28892210
2-(4-Amino-2-fluorophenyl)sulfanyl-2-phenylacetic acid
CID 61320290
2-(2-Amino-4-fluorophenyl)sulfanyl-2-phenylacetic acid
CID 61320486
2-(3-Amino-5-fluorophenyl)sulfanyl-2-phenylacetic acid
CID 64278438
3-(2-Amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64566222

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid (CID 117048761) is 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid is CC(Cc1cccs1)(C(=O)O)c1ccc(N)cc1F.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
The InChIKey is RTSKUAGGXREQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-14(13(17)18,8-10-3-2-6-19-10)11-5-4-9(16)7-12(11)15/h2-7H,8,16H2,1H3,(H,17,18).
What are the key properties of 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 117048761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).