2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid

C12H14F3NO4 — CID 75497726

IUPAC2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO4/c1-7-9(11(18)19)5-8(20-7)6-16(2)10(17)3-4-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyVBPUHYZJBFRYQX-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.59
Rot. Bonds5

About 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 75497726) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid
PubChem CID75497726
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C12H14F3NO4/c1-7-9(11(18)19)5-8(20-7)6-16(2)10(17)3-4-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyVBPUHYZJBFRYQX-UHFFFAOYSA-N
XLogP2.59
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid (CID 75497726) is 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)CCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is VBPUHYZJBFRYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-7-9(11(18)19)5-8(20-7)6-16(2)10(17)3-4-12(13,14)15/h5H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 293.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl(4,4,4-trifluorobutanoyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 75497726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).