3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid

C8H9F7N2O3 — CID 23326925

IUPAC3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7N2O3/c1-16-5(20)17-2-3(4(18)19)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyRDWUKHXCZGJHJP-UHFFFAOYSA-N
MW314.16 g/mol
LogP1.45
Rot. Bonds5

About 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid

3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid (PubChem CID 23326925) has the molecular formula C8H9F7N2O3 and a molecular weight of 314.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid
PubChem CID23326925
Molecular FormulaC8H9F7N2O3
Molecular Weight314.16 g/mol
Exact Mass314.05
IUPAC Name3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid
SMILESCNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7N2O3/c1-16-5(20)17-2-3(4(18)19)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyRDWUKHXCZGJHJP-UHFFFAOYSA-N
XLogP1.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 51.45
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 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid (CID 23326925) is 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid is CNC(=O)NCC(C(=O)O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is RDWUKHXCZGJHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7N2O3/c1-16-5(20)17-2-3(4(18)19)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid?
3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 314.16 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 23326925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).