2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate

C18H25F12NO2 — CID 59012972

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H25F12NO2/c1-3-5-8-31(9-6-4-2)10-7-12(32)33-11-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)13(19)20/h13H,3-11H2,1-2H3
InChIKeyXNSKDJJWXUOKRE-UHFFFAOYSA-N
MW515.38 g/mol
LogP6.26
Rot. Bonds16

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate (PubChem CID 59012972) has the molecular formula C18H25F12NO2 and a molecular weight of 515.38 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate
PubChem CID59012972
Molecular FormulaC18H25F12NO2
Molecular Weight515.38 g/mol
Exact Mass515.17
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H25F12NO2/c1-3-5-8-31(9-6-4-2)10-7-12(32)33-11-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)13(19)20/h13H,3-11H2,1-2H3
InChIKeyXNSKDJJWXUOKRE-UHFFFAOYSA-N
XLogP6.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.38
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate with MolForge

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Related Compounds

N,N-Dibutyl-beta-alanine 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 5463772
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluorooctan-3-yl 3-(dibutylamino)propanoate
CID 21287096
8-Piperidin-1-yloctyl 2,2-difluoropropanoate
CID 58341561
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 3-(dibutylamino)propanoate
CID 59012960
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl 3-(dibutylamino)propanoate
CID 59012969
2,2,3,3,4,4,5,5-Octafluoropentyl 3-(dibutylamino)propanoate
CID 59012976
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctyl 3-(dibutylamino)propanoate
CID 59012980
2,2,3,3,4,4,4-Heptafluorobutyl 3-(dibutylamino)propanoate
CID 59012981
2,2,3,3,4,4,5,5,6,6-Decafluorohexyl 3-(dibutylamino)propanoate
CID 59012995
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 3-(dibutylamino)propanoate
CID 59012996
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl 3-(dibutylamino)propanoate
CID 59013000
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononyl 3-(dibutylamino)propanoate
CID 59013007

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate (CID 59012972) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate?
The InChIKey is XNSKDJJWXUOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F12NO2/c1-3-5-8-31(9-6-4-2)10-7-12(32)33-11-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)13(19)20/h13H,3-11H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate has a molecular weight of 515.38 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 3-(dibutylamino)propanoate is sourced from PubChem (CID 59012972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).