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-dihexylundecanamide

C23H26ClF20NO — CID 3089847

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-dihexylundecanamide
SMILESCCCCCCN(CCCCCC)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/C23H26ClF20NO/c1-3-5-7-9-11-45(12-10-8-6-4-2)13(46)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(24,43)44/h3-12H2,1-2H3
InChIKeyZEYWVHDSLQATMJ-UHFFFAOYSA-N
MW747.88 g/mol
LogP10.52
Rot. Bonds20

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-dihexylundecanamide

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-dihexylundecanamide (PubChem CID 3089847) has the molecular formula C23H26ClF20NO and a molecular weight of 747.88 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-dihexylundecanamide.

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-dihexylundecanamide
PubChem CID3089847
Molecular FormulaC23H26ClF20NO
Molecular Weight747.88 g/mol
Exact Mass747.14
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-dihexylundecanamide
SMILESCCCCCCN(CCCCCC)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/C23H26ClF20NO/c1-3-5-7-9-11-45(12-10-8-6-4-2)13(46)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(24,43)44/h3-12H2,1-2H3
InChIKeyZEYWVHDSLQATMJ-UHFFFAOYSA-N
XLogP10.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 510.52
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-dihexylundecanamide?
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-dihexylundecanamide (CID 3089847) 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-dihexylundecanamide.
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-dihexylundecanamide?
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-dihexylundecanamide is CCCCCCN(CCCCCC)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-dihexylundecanamide?
The InChIKey is ZEYWVHDSLQATMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF20NO/c1-3-5-7-9-11-45(12-10-8-6-4-2)13(46)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)20(37,38)21(39,40)22(41,42)23(24,43)44/h3-12H2,1-2H3.
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-dihexylundecanamide?
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-dihexylundecanamide has a molecular weight of 747.88 g/mol, XLogP of 10.52, 20 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-dihexylundecanamide is sourced from PubChem (CID 3089847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).