5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid

C9H5F3N2O2S — CID 174687184

IUPAC5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cnc(C(F)(F)F)c2)s1
InChIInChI=1S/C9H5F3N2O2S/c10-9(11,12)6-3-14(4-13-6)7-2-1-5(17-7)8(15)16/h1-4H,(H,15,16)
InChIKeyDSPMZKBHQMXORO-UHFFFAOYSA-N
MW262.21 g/mol
LogP2.65
Rot. Bonds2

About 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid

5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid (PubChem CID 174687184) has the molecular formula C9H5F3N2O2S and a molecular weight of 262.21 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid
PubChem CID174687184
Molecular FormulaC9H5F3N2O2S
Molecular Weight262.21 g/mol
Exact Mass262.00
IUPAC Name5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cnc(C(F)(F)F)c2)s1
InChIInChI=1S/C9H5F3N2O2S/c10-9(11,12)6-3-14(4-13-6)7-2-1-5(17-7)8(15)16/h1-4H,(H,15,16)
InChIKeyDSPMZKBHQMXORO-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid (CID 174687184) is 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-n2cnc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is DSPMZKBHQMXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2S/c10-9(11,12)6-3-14(4-13-6)7-2-1-5(17-7)8(15)16/h1-4H,(H,15,16).
What are the key properties of 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid?
5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 262.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)imidazol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 174687184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).