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-dipentylundecanamide

C21H22ClF20NO — CID 3505311

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-dipentylundecanamide
SMILESCCCCCN(CCCCC)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/C21H22ClF20NO/c1-3-5-7-9-43(10-8-6-4-2)11(44)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(22,41)42/h3-10H2,1-2H3
InChIKeySIGGLZYNASVVMP-UHFFFAOYSA-N
MW719.83 g/mol
LogP9.74
Rot. Bonds18

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-dipentylundecanamide

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-dipentylundecanamide (PubChem CID 3505311) has the molecular formula C21H22ClF20NO and a molecular weight of 719.83 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-dipentylundecanamide.

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-dipentylundecanamide
PubChem CID3505311
Molecular FormulaC21H22ClF20NO
Molecular Weight719.83 g/mol
Exact Mass719.11
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-dipentylundecanamide
SMILESCCCCCN(CCCCC)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/C21H22ClF20NO/c1-3-5-7-9-43(10-8-6-4-2)11(44)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(22,41)42/h3-10H2,1-2H3
InChIKeySIGGLZYNASVVMP-UHFFFAOYSA-N
XLogP9.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 59.74
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-dipentylundecanamide?
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-dipentylundecanamide (CID 3505311) 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-dipentylundecanamide.
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-dipentylundecanamide?
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-dipentylundecanamide is CCCCCN(CCCCC)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-dipentylundecanamide?
The InChIKey is SIGGLZYNASVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF20NO/c1-3-5-7-9-43(10-8-6-4-2)11(44)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)21(22,41)42/h3-10H2,1-2H3.
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-dipentylundecanamide?
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-dipentylundecanamide has a molecular weight of 719.83 g/mol, XLogP of 9.74, 18 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-dipentylundecanamide is sourced from PubChem (CID 3505311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).