5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid

C11H5F3O2S — CID 43153968

IUPAC5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2F)s1
InChIInChI=1S/C11H5F3O2S/c12-6-2-1-5(9(13)10(6)14)7-3-4-8(17-7)11(15)16/h1-4H,(H,15,16)
InChIKeyKNGUYOAVDGHAKN-UHFFFAOYSA-N
MW258.22 g/mol
LogP3.53
Rot. Bonds2

About 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid

5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid (PubChem CID 43153968) has the molecular formula C11H5F3O2S and a molecular weight of 258.22 g/mol. Its IUPAC name is 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid
PubChem CID43153968
Molecular FormulaC11H5F3O2S
Molecular Weight258.22 g/mol
Exact Mass258.00
IUPAC Name5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(F)c(F)c2F)s1
InChIInChI=1S/C11H5F3O2S/c12-6-2-1-5(9(13)10(6)14)7-3-4-8(17-7)11(15)16/h1-4H,(H,15,16)
InChIKeyKNGUYOAVDGHAKN-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid (CID 43153968) is 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(F)c(F)c2F)s1.
What is the InChIKey of 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid?
The InChIKey is KNGUYOAVDGHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3O2S/c12-6-2-1-5(9(13)10(6)14)7-3-4-8(17-7)11(15)16/h1-4H,(H,15,16).
What are the key properties of 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid?
5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid has a molecular weight of 258.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4-trifluorophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 43153968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).