3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid

C7H9F5N2O3 — CID 23326902

IUPAC3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5N2O3/c1-13-5(17)14-2-3(4(15)16)6(8,9)7(10,11)12/h3H,2H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyTVUTXIADSRGPDH-UHFFFAOYSA-N
MW264.15 g/mol
LogP0.81
Rot. Bonds4

About 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid

3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid (PubChem CID 23326902) has the molecular formula C7H9F5N2O3 and a molecular weight of 264.15 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid
PubChem CID23326902
Molecular FormulaC7H9F5N2O3
Molecular Weight264.15 g/mol
Exact Mass264.05
IUPAC Name3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5N2O3/c1-13-5(17)14-2-3(4(15)16)6(8,9)7(10,11)12/h3H,2H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyTVUTXIADSRGPDH-UHFFFAOYSA-N
XLogP0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid (CID 23326902) is 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid is CNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid?
The InChIKey is TVUTXIADSRGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5N2O3/c1-13-5(17)14-2-3(4(15)16)6(8,9)7(10,11)12/h3H,2H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid?
3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid has a molecular weight of 264.15 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-[(methylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 23326902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).