3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid

C9H9F3N2O4 — CID 54484644

IUPAC3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid
SMILESO=C(NCC(C(=O)O)C(F)(F)F)Nc1ccco1
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)5(7(15)16)4-13-8(17)14-6-2-1-3-18-6/h1-3,5H,4H2,(H,15,16)(H2,13,14,17)
InChIKeyXRLJGAJDNWJISJ-UHFFFAOYSA-N
MW266.17 g/mol
LogP1.66
Rot. Bonds4

About 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid (PubChem CID 54484644) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid
PubChem CID54484644
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid
SMILESO=C(NCC(C(=O)O)C(F)(F)F)Nc1ccco1
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)5(7(15)16)4-13-8(17)14-6-2-1-3-18-6/h1-3,5H,4H2,(H,15,16)(H2,13,14,17)
InChIKeyXRLJGAJDNWJISJ-UHFFFAOYSA-N
XLogP1.66
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid (CID 54484644) is 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid is O=C(NCC(C(=O)O)C(F)(F)F)Nc1ccco1.
What is the InChIKey of 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid?
The InChIKey is XRLJGAJDNWJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c10-9(11,12)5(7(15)16)4-13-8(17)14-6-2-1-3-18-6/h1-3,5H,4H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid has a molecular weight of 266.17 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(furan-2-ylcarbamoylamino)methyl]propanoic acid is sourced from PubChem (CID 54484644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).