6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate

C12H13F10NO3 — CID 91726879

IUPAC6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCCCCCCOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F10NO3/c13-9(14,11(17,18)19)7(24)23-5-3-1-2-4-6-26-8(25)10(15,16)12(20,21)22/h1-6H2,(H,23,24)
InChIKeyMVMRMDCCFHBSKH-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.60
Rot. Bonds9

About 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate

6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91726879) has the molecular formula C12H13F10NO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91726879
Molecular FormulaC12H13F10NO3
Molecular Weight409.22 g/mol
Exact Mass409.07
IUPAC Name6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCCCCCCOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F10NO3/c13-9(14,11(17,18)19)7(24)23-5-3-1-2-4-6-26-8(25)10(15,16)12(20,21)22/h1-6H2,(H,23,24)
InChIKeyMVMRMDCCFHBSKH-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.60
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 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate (CID 91726879) is 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate is O=C(NCCCCCCOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is MVMRMDCCFHBSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F10NO3/c13-9(14,11(17,18)19)7(24)23-5-3-1-2-4-6-26-8(25)10(15,16)12(20,21)22/h1-6H2,(H,23,24).
What are the key properties of 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate?
6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 409.22 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,3-pentafluoropropanoylamino)hexyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).