1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

C16H19F17N2O — CID 3023872

IUPAC1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
SMILESCN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F17N2O/c1-35(2)5-3-4-34-7-8(36)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,34,36H,3-7H2,1-2H3
InChIKeyPPEQDXFGRTWOEV-UHFFFAOYSA-N
MW578.31 g/mol
LogP5.29
Rot. Bonds14

About 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol (PubChem CID 3023872) has the molecular formula C16H19F17N2O and a molecular weight of 578.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
PubChem CID3023872
Molecular FormulaC16H19F17N2O
Molecular Weight578.31 g/mol
Exact Mass578.12
IUPAC Name1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol
SMILESCN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F17N2O/c1-35(2)5-3-4-34-7-8(36)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,34,36H,3-7H2,1-2H3
InChIKeyPPEQDXFGRTWOEV-UHFFFAOYSA-N
XLogP5.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.31
LogP ≤ 55.29
H-Bond Donors ≤ 52
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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Related Compounds

(2-Carboxylatoethyl)(3-((4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino)propyl)dimethylammonium
CID 3022242
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecan-2-ol
CID 3023870
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol
CID 3023871
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol
CID 3023873
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-12-(trifluoromethyl)tridecan-1-ol
CID 3023874
(2-Carboxylatoethyl)dimethyl(((perfluorododecyl)-2-hydroxypropyl)amino)propylammonium
CID 3022240
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
CID 3018416
3-[Ethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)amino]propyl]amino]propanoic acid
CID 3022241
(2-Carboxyethyl)-3-((perfluorooctyl)-2-hydroxypropyl)aminopropyldimethylammonium hydroxide
CID 127256334
1-[(Butan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
CID 138396357
2-Carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium
CID 3022243
2-Carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]propyl]-dimethylazanium
CID 3022245

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The IUPAC name of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol (CID 3023872) is 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol is CN(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
The InChIKey is PPEQDXFGRTWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F17N2O/c1-35(2)5-3-4-34-7-8(36)6-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h8,34,36H,3-7H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol?
1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol has a molecular weight of 578.31 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol is sourced from PubChem (CID 3023872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).