3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide

C25H26F26N2O3 — CID 135377136

IUPAC3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H26F26N2O3/c1-3-53(4-2)13(56)5-6-52(9-11(54)7-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48)10-12(55)8-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51/h11-12,54-55H,3-10H2,1-2H3
InChIKeyUSHRANYCJYYOHF-UHFFFAOYSA-N
MW896.44 g/mol
LogP8.53
Rot. Bonds21

About 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide

3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide (PubChem CID 135377136) has the molecular formula C25H26F26N2O3 and a molecular weight of 896.44 g/mol. Its IUPAC name is 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide
PubChem CID135377136
Molecular FormulaC25H26F26N2O3
Molecular Weight896.44 g/mol
Exact Mass896.15
IUPAC Name3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H26F26N2O3/c1-3-53(4-2)13(56)5-6-52(9-11(54)7-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48)10-12(55)8-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51/h11-12,54-55H,3-10H2,1-2H3
InChIKeyUSHRANYCJYYOHF-UHFFFAOYSA-N
XLogP8.53
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.44
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide (CID 135377136) is 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCN(CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide?
The InChIKey is USHRANYCJYYOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F26N2O3/c1-3-53(4-2)13(56)5-6-52(9-11(54)7-14(26,27)16(30,31)18(34,35)20(38,39)22(42,43)24(46,47)48)10-12(55)8-15(28,29)17(32,33)19(36,37)21(40,41)23(44,45)25(49,50)51/h11-12,54-55H,3-10H2,1-2H3.
What are the key properties of 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide?
3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide has a molecular weight of 896.44 g/mol, XLogP of 8.53, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonyl)amino]-N,N-diethylpropanamide is sourced from PubChem (CID 135377136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).