2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid

C11H13F3N2O4 — CID 63228096

IUPAC2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)NCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H13F3N2O4/c1-6-8(9(17)18)4-7(20-6)5-16-10(19)15-3-2-11(12,13)14/h4H,2-3,5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyVFTBOGWKOFERDU-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.04
Rot. Bonds5

About 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid

2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid (PubChem CID 63228096) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid
PubChem CID63228096
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)NCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H13F3N2O4/c1-6-8(9(17)18)4-7(20-6)5-16-10(19)15-3-2-11(12,13)14/h4H,2-3,5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyVFTBOGWKOFERDU-UHFFFAOYSA-N
XLogP2.04
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid (CID 63228096) is 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)NCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid?
The InChIKey is VFTBOGWKOFERDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-6-8(9(17)18)4-7(20-6)5-16-10(19)15-3-2-11(12,13)14/h4H,2-3,5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3,3,3-trifluoropropylcarbamoylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 63228096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).