2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide

C25H39F12NO — CID 3089708

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H39F12NO/c1-3-5-7-9-11-13-15-17-38(18-16-14-12-10-8-6-4-2)20(39)22(30,31)24(34,35)25(36,37)23(32,33)21(28,29)19(26)27/h19H,3-18H2,1-2H3
InChIKeyVONXEEHBLFTADY-UHFFFAOYSA-N
MW597.57 g/mol
LogP9.76
Rot. Bonds22

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide (PubChem CID 3089708) has the molecular formula C25H39F12NO and a molecular weight of 597.57 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide
PubChem CID3089708
Molecular FormulaC25H39F12NO
Molecular Weight597.57 g/mol
Exact Mass597.28
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H39F12NO/c1-3-5-7-9-11-13-15-17-38(18-16-14-12-10-8-6-4-2)20(39)22(30,31)24(34,35)25(36,37)23(32,33)21(28,29)19(26)27/h19H,3-18H2,1-2H3
InChIKeyVONXEEHBLFTADY-UHFFFAOYSA-N
XLogP9.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide (CID 3089708) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide is CCCCCCCCCN(CCCCCCCCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide?
The InChIKey is VONXEEHBLFTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F12NO/c1-3-5-7-9-11-13-15-17-38(18-16-14-12-10-8-6-4-2)20(39)22(30,31)24(34,35)25(36,37)23(32,33)21(28,29)19(26)27/h19H,3-18H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide has a molecular weight of 597.57 g/mol, XLogP of 9.76, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N,N-di(nonyl)heptanamide is sourced from PubChem (CID 3089708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).