ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate

C22H34F11NO2 — CID 10578639

IUPACethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
SMILESCCCCCCCCCCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H34F11NO2/c1-3-5-6-7-8-9-10-11-12-13-14-34-16(15-17(35)36-4-2)18(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h16,34H,3-15H2,1-2H3
InChIKeyURDREDHJLRUUHE-UHFFFAOYSA-N
MW553.50 g/mol
LogP7.92
Rot. Bonds19

About ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate

ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate (PubChem CID 10578639) has the molecular formula C22H34F11NO2 and a molecular weight of 553.50 g/mol. Its IUPAC name is ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate.

Molecular Properties

Compound Nameethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
PubChem CID10578639
Molecular FormulaC22H34F11NO2
Molecular Weight553.50 g/mol
Exact Mass553.24
IUPAC Nameethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
SMILESCCCCCCCCCCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H34F11NO2/c1-3-5-6-7-8-9-10-11-12-13-14-34-16(15-17(35)36-4-2)18(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h16,34H,3-15H2,1-2H3
InChIKeyURDREDHJLRUUHE-UHFFFAOYSA-N
XLogP7.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14983321
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
CID 121003731
beta-Alanine, n-heptafluorobutyryl-, tetradecyl ester
CID 91739908
beta-Alanine, n-heptafluorobutyryl-, hexadecyl ester
CID 91739909
beta-Alanine, n-heptafluorobutyryl-, heptadecyl ester
CID 91739910
beta-Alanine, n-heptafluorobutyryl-, pentadecyl ester
CID 91740002
beta-Alanine, n-heptafluorobutyryl-, octadecyl ester
CID 91740003
Ethane;ethyl 3-(5,5-difluoropiperidin-2-yl)propanoate
CID 144847329
7,7,8,8,8-Pentafluorooctyl 8-(2-hydroxyethylamino)octanoate
CID 164551870
Bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate
CID 168943878
Bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate
CID 168943899
Heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate
CID 169107533

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
The IUPAC name of ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate (CID 10578639) is ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate.
What is the SMILES notation for ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
The canonical SMILES for ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate is CCCCCCCCCCCCNC(CC(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
The InChIKey is URDREDHJLRUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F11NO2/c1-3-5-6-7-8-9-10-11-12-13-14-34-16(15-17(35)36-4-2)18(23,24)19(25,26)20(27,28)21(29,30)22(31,32)33/h16,34H,3-15H2,1-2H3.
What are the key properties of ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate has a molecular weight of 553.50 g/mol, XLogP of 7.92, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dodecylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate is sourced from PubChem (CID 10578639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).