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

C16H28F5NO2 — CID 59203982

IUPAC2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate
SMILESCCCCCN(CCCCC)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H28F5NO2/c1-3-5-7-10-22(11-8-6-4-2)12-9-14(23)24-13-15(17,18)16(19,20)21/h3-13H2,1-2H3
InChIKeyQXLMJPIEEOUUHG-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.80
Rot. Bonds13

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

2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate (PubChem CID 59203982) has the molecular formula C16H28F5NO2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate
PubChem CID59203982
Molecular FormulaC16H28F5NO2
Molecular Weight361.40 g/mol
Exact Mass361.20
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate
SMILESCCCCCN(CCCCC)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H28F5NO2/c1-3-5-7-10-22(11-8-6-4-2)12-9-14(23)24-13-15(17,18)16(19,20)21/h3-13H2,1-2H3
InChIKeyQXLMJPIEEOUUHG-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.80
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-(dipentylamino)propanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate (CID 59203982) is 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate is CCCCCN(CCCCC)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate?
The InChIKey is QXLMJPIEEOUUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F5NO2/c1-3-5-7-10-22(11-8-6-4-2)12-9-14(23)24-13-15(17,18)16(19,20)21/h3-13H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate?
2,2,3,3,3-pentafluoropropyl 3-(dipentylamino)propanoate has a molecular weight of 361.40 g/mol, XLogP of 4.80, 13 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-(dipentylamino)propanoate is sourced from PubChem (CID 59203982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).