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

C18H32F5NO2 — CID 59203976

IUPAC2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate
SMILESCCCCCCN(CCCCCC)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H32F5NO2/c1-3-5-7-9-12-24(13-10-8-6-4-2)14-11-16(25)26-15-17(19,20)18(21,22)23/h3-15H2,1-2H3
InChIKeyFRWPVDCBJPIEPH-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.58
Rot. Bonds15

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

2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate (PubChem CID 59203976) has the molecular formula C18H32F5NO2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate
PubChem CID59203976
Molecular FormulaC18H32F5NO2
Molecular Weight389.45 g/mol
Exact Mass389.24
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate
SMILESCCCCCCN(CCCCCC)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H32F5NO2/c1-3-5-7-9-12-24(13-10-8-6-4-2)14-11-16(25)26-15-17(19,20)18(21,22)23/h3-15H2,1-2H3
InChIKeyFRWPVDCBJPIEPH-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.58
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-(dihexylamino)propanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate (CID 59203976) is 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate is CCCCCCN(CCCCCC)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate?
The InChIKey is FRWPVDCBJPIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F5NO2/c1-3-5-7-9-12-24(13-10-8-6-4-2)14-11-16(25)26-15-17(19,20)18(21,22)23/h3-15H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate?
2,2,3,3,3-pentafluoropropyl 3-(dihexylamino)propanoate has a molecular weight of 389.45 g/mol, XLogP of 5.58, 15 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-(dihexylamino)propanoate is sourced from PubChem (CID 59203976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).