2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate

C20H36F5NO2 — CID 59204004

IUPAC2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate
SMILESCCCCCCCN(CCCCCCC)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H36F5NO2/c1-3-5-7-9-11-14-26(15-12-10-8-6-4-2)16-13-18(27)28-17-19(21,22)20(23,24)25/h3-17H2,1-2H3
InChIKeyNIGSUFVVTHZSJM-UHFFFAOYSA-N
MW417.50 g/mol
LogP6.36
Rot. Bonds17

About 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate

2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate (PubChem CID 59204004) has the molecular formula C20H36F5NO2 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate
PubChem CID59204004
Molecular FormulaC20H36F5NO2
Molecular Weight417.50 g/mol
Exact Mass417.27
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate
SMILESCCCCCCCN(CCCCCCC)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C20H36F5NO2/c1-3-5-7-9-11-14-26(15-12-10-8-6-4-2)16-13-18(27)28-17-19(21,22)20(23,24)25/h3-17H2,1-2H3
InChIKeyNIGSUFVVTHZSJM-UHFFFAOYSA-N
XLogP6.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
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 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate (CID 59204004) is 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate is CCCCCCCN(CCCCCCC)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate?
The InChIKey is NIGSUFVVTHZSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F5NO2/c1-3-5-7-9-11-14-26(15-12-10-8-6-4-2)16-13-18(27)28-17-19(21,22)20(23,24)25/h3-17H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate?
2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate has a molecular weight of 417.50 g/mol, XLogP of 6.36, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 3-(diheptylamino)propanoate is sourced from PubChem (CID 59204004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).