11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide

C29H38ClF20NO — CID 3089848

IUPAC11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)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)(F)Cl
InChIInChI=1S/C29H38ClF20NO/c1-3-5-7-9-11-13-15-17-51(18-16-14-12-10-8-6-4-2)19(52)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)29(30,49)50/h3-18H2,1-2H3
InChIKeyYNBJIMSYIAUEQZ-UHFFFAOYSA-N
MW832.04 g/mol
LogP12.87
Rot. Bonds26

About 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide

11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide (PubChem CID 3089848) has the molecular formula C29H38ClF20NO and a molecular weight of 832.04 g/mol. Its IUPAC name is 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide.

Molecular Properties

Compound Name11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide
PubChem CID3089848
Molecular FormulaC29H38ClF20NO
Molecular Weight832.04 g/mol
Exact Mass831.23
IUPAC Name11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide
SMILESCCCCCCCCCN(CCCCCCCCC)C(=O)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)(F)Cl
InChIInChI=1S/C29H38ClF20NO/c1-3-5-7-9-11-13-15-17-51(18-16-14-12-10-8-6-4-2)19(52)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)29(30,49)50/h3-18H2,1-2H3
InChIKeyYNBJIMSYIAUEQZ-UHFFFAOYSA-N
XLogP12.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.04
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide?
The IUPAC name of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide (CID 3089848) is 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide.
What is the SMILES notation for 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide?
The canonical SMILES for 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide is CCCCCCCCCN(CCCCCCCCC)C(=O)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)(F)Cl.
What is the InChIKey of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide?
The InChIKey is YNBJIMSYIAUEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClF20NO/c1-3-5-7-9-11-13-15-17-51(18-16-14-12-10-8-6-4-2)19(52)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)25(41,42)26(43,44)27(45,46)28(47,48)29(30,49)50/h3-18H2,1-2H3.
What are the key properties of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide?
11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide has a molecular weight of 832.04 g/mol, XLogP of 12.87, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-N,N-di(nonyl)undecanamide is sourced from PubChem (CID 3089848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).