7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate

C18H32F5NO3 — CID 164551870

IUPAC7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate
SMILESO=C(CCCCCCCNCCO)OCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H32F5NO3/c19-17(20,18(21,22)23)11-7-3-5-9-15-27-16(26)10-6-2-1-4-8-12-24-13-14-25/h24-25H,1-15H2
InChIKeyQMBJNWREQAHUHV-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.60
Rot. Bonds17

About 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate

7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate (PubChem CID 164551870) has the molecular formula C18H32F5NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate.

Molecular Properties

Compound Name7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate
PubChem CID164551870
Molecular FormulaC18H32F5NO3
Molecular Weight405.45 g/mol
Exact Mass405.23
IUPAC Name7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate
SMILESO=C(CCCCCCCNCCO)OCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H32F5NO3/c19-17(20,18(21,22)23)11-7-3-5-9-15-27-16(26)10-6-2-1-4-8-12-24-13-14-25/h24-25H,1-15H2
InChIKeyQMBJNWREQAHUHV-UHFFFAOYSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate?
The IUPAC name of 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate (CID 164551870) is 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate.
What is the SMILES notation for 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate?
The canonical SMILES for 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate is O=C(CCCCCCCNCCO)OCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate?
The InChIKey is QMBJNWREQAHUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F5NO3/c19-17(20,18(21,22)23)11-7-3-5-9-15-27-16(26)10-6-2-1-4-8-12-24-13-14-25/h24-25H,1-15H2.
What are the key properties of 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate?
7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate has a molecular weight of 405.45 g/mol, XLogP of 4.60, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,8-pentafluorooctyl 8-(2-hydroxyethylamino)octanoate is sourced from PubChem (CID 164551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).