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

C11H12F3NO5 — CID 103628815

IUPAC2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)COCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO5/c1-6-8(10(17)18)2-7(20-6)3-15-9(16)4-19-5-11(12,13)14/h2H,3-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyZGHVWSRCLUFQOV-UHFFFAOYSA-N
MW295.21 g/mol
LogP1.48
Rot. Bonds6

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

2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 103628815) has the molecular formula C11H12F3NO5 and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
PubChem CID103628815
Molecular FormulaC11H12F3NO5
Molecular Weight295.21 g/mol
Exact Mass295.07
IUPAC Name2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)COCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H12F3NO5/c1-6-8(10(17)18)2-7(20-6)3-15-9(16)4-19-5-11(12,13)14/h2H,3-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyZGHVWSRCLUFQOV-UHFFFAOYSA-N
XLogP1.48
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-butoxyacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226536
2-methyl-5-[[[2-(2-phenoxyethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226219
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
5-[[[2-(4-fluorophenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023784
5-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226813
5-[(4-methoxypentanoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113382102
2-methyl-5-[(3,5,5-trimethylhexanoylamino)methyl]furan-3-carboxylic acid
CID 61023413
5-[[(2-cyclopentylacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907246
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
2-methyl-5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-3-carboxylic acid
CID 119226205
2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
CID 61025083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid (CID 103628815) is 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)COCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is ZGHVWSRCLUFQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5/c1-6-8(10(17)18)2-7(20-6)3-15-9(16)4-19-5-11(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-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 295.21 g/mol, XLogP of 1.48, 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-trifluoroethoxy)acetyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103628815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).