1-[3-(dimethylamino)propylamino]-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

C21H19F27N2O — CID 3023873

IUPAC1-[3-(dimethylamino)propylamino]-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
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)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3
InChIKeyCPUGKTXAIBCJQS-UHFFFAOYSA-N
MW828.34 g/mol
LogP8.46
Rot. Bonds18

About 1-[3-(dimethylamino)propylamino]-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

1-[3-(dimethylamino)propylamino]-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 (PubChem CID 3023873) has the molecular formula C21H19F27N2O and a molecular weight of 828.34 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol
PubChem CID3023873
Molecular FormulaC21H19F27N2O
Molecular Weight828.34 g/mol
Exact Mass828.11
IUPAC Name1-[3-(dimethylamino)propylamino]-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
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)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3
InChIKeyCPUGKTXAIBCJQS-UHFFFAOYSA-N
XLogP8.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.34
LogP ≤ 58.46
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'}

Analyze 1-[3-(dimethylamino)propylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol?
The IUPAC name of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol (CID 3023873) is 1-[3-(dimethylamino)propylamino]-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.
What is the SMILES notation for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol?
The canonical SMILES for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-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)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]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol?
The InChIKey is CPUGKTXAIBCJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol?
1-[3-(dimethylamino)propylamino]-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 has a molecular weight of 828.34 g/mol, XLogP of 8.46, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol is sourced from PubChem (CID 3023873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).