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

C20H9F3N2O2S — CID 68525752

IUPAC4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(-c2c(C(=O)O)sc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H9F3N2O2S/c21-20(22,23)18-15(10-25)16(17(28-18)19(26)27)12-7-5-11(6-8-12)14-4-2-1-3-13(14)9-24/h1-8H,(H,26,27)
InChIKeyCOUKHAUUYDHIEE-UHFFFAOYSA-N
MW398.37 g/mol
LogP5.54
Rot. Bonds3

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

4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 68525752) has the molecular formula C20H9F3N2O2S and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID68525752
Molecular FormulaC20H9F3N2O2S
Molecular Weight398.37 g/mol
Exact Mass398.03
IUPAC Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(-c2c(C(=O)O)sc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H9F3N2O2S/c21-20(22,23)18-15(10-25)16(17(28-18)19(26)27)12-7-5-11(6-8-12)14-4-2-1-3-13(14)9-24/h1-8H,(H,26,27)
InChIKeyCOUKHAUUYDHIEE-UHFFFAOYSA-N
XLogP5.54
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid (CID 68525752) is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid is N#Cc1ccccc1-c1ccc(-c2c(C(=O)O)sc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is COUKHAUUYDHIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F3N2O2S/c21-20(22,23)18-15(10-25)16(17(28-18)19(26)27)12-7-5-11(6-8-12)14-4-2-1-3-13(14)9-24/h1-8H,(H,26,27).
What are the key properties of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid?
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 68525752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).