2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid

C14H13F2NO2S — CID 117048758

IUPAC2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)(C(=O)O)c1c(N)ccc(F)c1F
InChIInChI=1S/C14H13F2NO2S/c1-14(13(18)19,7-8-3-2-6-20-8)11-10(17)5-4-9(15)12(11)16/h2-6H,7,17H2,1H3,(H,18,19)
InChIKeyCZSYHOALVPRCGN-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.19
Rot. Bonds4

About 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid

2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid (PubChem CID 117048758) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
PubChem CID117048758
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
SMILESCC(Cc1cccs1)(C(=O)O)c1c(N)ccc(F)c1F
InChIInChI=1S/C14H13F2NO2S/c1-14(13(18)19,7-8-3-2-6-20-8)11-10(17)5-4-9(15)12(11)16/h2-6H,7,17H2,1H3,(H,18,19)
InChIKeyCZSYHOALVPRCGN-UHFFFAOYSA-N
XLogP3.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.19
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

2-(2-Aminophenyl)-2-propylsulfanylacetic acid;2,2,2-trifluoroacetic acid
CID 20400189
1-[4-[4-(3-Amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90264511
2-[2-Amino-5-(4-fluorophenyl)thiophen-3-yl]acetic acid
CID 174546182
3-(4-Amino-2-fluorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64566426
3-(4-Amino-3-fluorophenyl)sulfanyl-2-phenylpropanoic acid
CID 79140637
2-(2-Amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048756
2-[2-Amino-4-(trifluoromethyl)phenyl]-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048759
2-(4-Amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048761
Ethyl 2-(2-amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048793
Ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048795
Ethyl 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048797
2-(6-Amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoyl chloride
CID 117048928

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid (CID 117048758) is 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid is CC(Cc1cccs1)(C(=O)O)c1c(N)ccc(F)c1F.
What is the InChIKey of 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
The InChIKey is CZSYHOALVPRCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-14(13(18)19,7-8-3-2-6-20-8)11-10(17)5-4-9(15)12(11)16/h2-6H,7,17H2,1H3,(H,18,19).
What are the key properties of 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid?
2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 117048758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).