5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid

C16H10F6N2O3 — CID 86632188

IUPAC5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(N(Cc2ccc(C(=O)O)o2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)8-24(7-11-3-4-13(27-11)14(25)26)10-2-1-9(6-23)12(5-10)16(20,21)22/h1-5H,7-8H2,(H,25,26)
InChIKeyMSNRXCKEMCNQAJ-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.44
Rot. Bonds5

About 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid

5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid (PubChem CID 86632188) has the molecular formula C16H10F6N2O3 and a molecular weight of 392.26 g/mol. Its IUPAC name is 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
PubChem CID86632188
Molecular FormulaC16H10F6N2O3
Molecular Weight392.26 g/mol
Exact Mass392.06
IUPAC Name5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(N(Cc2ccc(C(=O)O)o2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)8-24(7-11-3-4-13(27-11)14(25)26)10-2-1-9(6-23)12(5-10)16(20,21)22/h1-5H,7-8H2,(H,25,26)
InChIKeyMSNRXCKEMCNQAJ-UHFFFAOYSA-N
XLogP4.44
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid (CID 86632188) is 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid is N#Cc1ccc(N(Cc2ccc(C(=O)O)o2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is MSNRXCKEMCNQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3/c17-15(18,19)8-24(7-11-3-4-13(27-11)14(25)26)10-2-1-9(6-23)12(5-10)16(20,21)22/h1-5H,7-8H2,(H,25,26).
What are the key properties of 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid?
5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid has a molecular weight of 392.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 86632188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).