pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C12H16F7NO3 — CID 91739978

IUPACpentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO3/c1-2-3-4-7-23-8(21)5-6-20-9(22)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3,(H,20,22)
InChIKeyPVONQJZVLUWSGW-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.06
Rot. Bonds9

About pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91739978) has the molecular formula C12H16F7NO3 and a molecular weight of 355.25 g/mol. Its IUPAC name is pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namepentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91739978
Molecular FormulaC12H16F7NO3
Molecular Weight355.25 g/mol
Exact Mass355.10
IUPAC Namepentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO3/c1-2-3-4-7-23-8(21)5-6-20-9(22)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3,(H,20,22)
InChIKeyPVONQJZVLUWSGW-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91739978) is pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is PVONQJZVLUWSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO3/c1-2-3-4-7-23-8(21)5-6-20-9(22)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3,(H,20,22).
What are the key properties of pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 355.25 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91739978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).