2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid

C11H12F3NO4S — CID 120523845

IUPAC2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CSCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO4S/c1-6-8(10(17)18)2-7(19-6)3-15-9(16)4-20-5-11(12,13)14/h2H,3-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCLLCUXALQOAARD-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.20
Rot. Bonds6

About 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 120523845) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid
PubChem CID120523845
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)CSCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO4S/c1-6-8(10(17)18)2-7(19-6)3-15-9(16)4-20-5-11(12,13)14/h2H,3-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCLLCUXALQOAARD-UHFFFAOYSA-N
XLogP2.20
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid (CID 120523845) is 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)CSCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is CLLCUXALQOAARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-6-8(10(17)18)2-7(19-6)3-15-9(16)4-20-5-11(12,13)14/h2H,3-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 311.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 120523845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).