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

C17H19F19N2O — CID 3018416

IUPAC1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3
InChIKeyGCGAKPKICKLLED-UHFFFAOYSA-N
MW628.31 g/mol
LogP5.92
Rot. Bonds14

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

1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol (PubChem CID 3018416) has the molecular formula C17H19F19N2O and a molecular weight of 628.31 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
PubChem CID3018416
Molecular FormulaC17H19F19N2O
Molecular Weight628.31 g/mol
Exact Mass628.12
IUPAC Name1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3
InChIKeyGCGAKPKICKLLED-UHFFFAOYSA-N
XLogP5.92
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.31
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
The IUPAC name of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol (CID 3018416) is 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-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)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
The InChIKey is GCGAKPKICKLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F19N2O/c1-38(2)5-3-4-37-7-8(39)6-9(18,19)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h8,37,39H,3-7H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol?
1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol has a molecular weight of 628.31 g/mol, XLogP of 5.92, 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]-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol is sourced from PubChem (CID 3018416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).