(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate

C18H30F7NO2 — CID 59204115

IUPAC(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F7NO2/c1-5-7-10-26(11-8-6-2)12-9-14(27)28-15(13(3)4)16(19,20)17(21,22)18(23,24)25/h13,15H,5-12H2,1-4H3
InChIKeyNDIMKIWDIKVXMI-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.68
Rot. Bonds13

About (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate

(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate (PubChem CID 59204115) has the molecular formula C18H30F7NO2 and a molecular weight of 425.43 g/mol. Its IUPAC name is (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate
PubChem CID59204115
Molecular FormulaC18H30F7NO2
Molecular Weight425.43 g/mol
Exact Mass425.22
IUPAC Name(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H30F7NO2/c1-5-7-10-26(11-8-6-2)12-9-14(27)28-15(13(3)4)16(19,20)17(21,22)18(23,24)25/h13,15H,5-12H2,1-4H3
InChIKeyNDIMKIWDIKVXMI-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.68
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 (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate?
The IUPAC name of (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate (CID 59204115) is (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate.
What is the SMILES notation for (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate?
The canonical SMILES for (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OC(C(C)C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate?
The InChIKey is NDIMKIWDIKVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F7NO2/c1-5-7-10-26(11-8-6-2)12-9-14(27)28-15(13(3)4)16(19,20)17(21,22)18(23,24)25/h13,15H,5-12H2,1-4H3.
What are the key properties of (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate?
(4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate has a molecular weight of 425.43 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,6-heptafluoro-2-methylhexan-3-yl) 3-(dibutylamino)propanoate is sourced from PubChem (CID 59204115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).