4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H9F14NO3 — CID 91736083

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F14NO3/c13-7(14,9(17,18)11(21,22)23)5(28)27-3-1-2-4-30-6(29)8(15,16)10(19,20)12(24,25)26/h1-4H2,(H,27,28)
InChIKeyRLTJEBMPRWVHTL-UHFFFAOYSA-N
MW481.18 g/mol
LogP4.09
Rot. Bonds9

About 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate

4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91736083) has the molecular formula C12H9F14NO3 and a molecular weight of 481.18 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91736083
Molecular FormulaC12H9F14NO3
Molecular Weight481.18 g/mol
Exact Mass481.04
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F14NO3/c13-7(14,9(17,18)11(21,22)23)5(28)27-3-1-2-4-30-6(29)8(15,16)10(19,20)12(24,25)26/h1-4H2,(H,27,28)
InChIKeyRLTJEBMPRWVHTL-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.18
LogP ≤ 54.09
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 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91736083) is 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is RLTJEBMPRWVHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F14NO3/c13-7(14,9(17,18)11(21,22)23)5(28)27-3-1-2-4-30-6(29)8(15,16)10(19,20)12(24,25)26/h1-4H2,(H,27,28).
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate?
4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 481.18 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)butyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91736083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).