(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate

C17H30F5NO2 — CID 59203994

IUPAC(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H30F5NO2/c1-5-7-10-23(11-8-6-2)12-9-14(24)25-15(13(3)4)16(18,19)17(20,21)22/h13,15H,5-12H2,1-4H3
InChIKeyHXGZSIVTBOBLEG-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.04
Rot. Bonds12

About (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate

(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate (PubChem CID 59203994) has the molecular formula C17H30F5NO2 and a molecular weight of 375.42 g/mol. Its IUPAC name is (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate
PubChem CID59203994
Molecular FormulaC17H30F5NO2
Molecular Weight375.42 g/mol
Exact Mass375.22
IUPAC Name(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H30F5NO2/c1-5-7-10-23(11-8-6-2)12-9-14(24)25-15(13(3)4)16(18,19)17(20,21)22/h13,15H,5-12H2,1-4H3
InChIKeyHXGZSIVTBOBLEG-UHFFFAOYSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate?
The IUPAC name of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate (CID 59203994) is (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate.
What is the SMILES notation for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate?
The canonical SMILES for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate?
The InChIKey is HXGZSIVTBOBLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F5NO2/c1-5-7-10-23(11-8-6-2)12-9-14(24)25-15(13(3)4)16(18,19)17(20,21)22/h13,15H,5-12H2,1-4H3.
What are the key properties of (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate?
(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate has a molecular weight of 375.42 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2-pentafluoro-4-methylpentan-3-yl) 3-(dibutylamino)propanoate is sourced from PubChem (CID 59203994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).