3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide

C28H39F18NO — CID 139719374

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CC(C)(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)F
InChIInChI=1S/C28H39F18NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-47-19(48)18-20(2,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)46/h3-18H2,1-2H3,(H,47,48)
InChIKeyHNXAFHHTSYXKDP-UHFFFAOYSA-N
MW747.59 g/mol
LogP11.71
Rot. Bonds24

About 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide (PubChem CID 139719374) has the molecular formula C28H39F18NO and a molecular weight of 747.59 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide
PubChem CID139719374
Molecular FormulaC28H39F18NO
Molecular Weight747.59 g/mol
Exact Mass747.27
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CC(C)(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)F
InChIInChI=1S/C28H39F18NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-47-19(48)18-20(2,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)46/h3-18H2,1-2H3,(H,47,48)
InChIKeyHNXAFHHTSYXKDP-UHFFFAOYSA-N
XLogP11.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.59
LogP ≤ 511.71
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide (CID 139719374) is 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide is CCCCCCCCCCCCCCCCNC(=O)CC(C)(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)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide?
The InChIKey is HNXAFHHTSYXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F18NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-47-19(48)18-20(2,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)46/h3-18H2,1-2H3,(H,47,48).
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide?
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide has a molecular weight of 747.59 g/mol, XLogP of 11.71, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-N-hexadecyl-3-methylundecanamide is sourced from PubChem (CID 139719374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).