3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

C12H8F3NO2S — CID 18975276

IUPAC3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESNc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)7-3-1-6(2-4-7)9-5-8(16)10(19-9)11(17)18/h1-5H,16H2,(H,17,18)
InChIKeyBXWPPFRJMMDMDB-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.71
Rot. Bonds2

About 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 18975276) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
PubChem CID18975276
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILESNc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O
InChIInChI=1S/C12H8F3NO2S/c13-12(14,15)7-3-1-6(2-4-7)9-5-8(16)10(19-9)11(17)18/h1-5H,16H2,(H,17,18)
InChIKeyBXWPPFRJMMDMDB-UHFFFAOYSA-N
XLogP3.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid (CID 18975276) is 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O.
What is the InChIKey of 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is BXWPPFRJMMDMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c13-12(14,15)7-3-1-6(2-4-7)9-5-8(16)10(19-9)11(17)18/h1-5H,16H2,(H,17,18).
What are the key properties of 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid?
3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 287.26 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 18975276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).