1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane

C22H30F13NO — CID 100924586

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
SMILESCCCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C=O
InChIInChI=1S/C22H30F13NO/c1-2-3-4-5-6-7-8-9-10-11-12-16(36-15-37)13-14-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h16H,2-14H2,1H3
InChIKeyDQGNQLUKIBRGSY-UHFFFAOYSA-N
MW571.46 g/mol
LogP9.52
Rot. Bonds19

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane (PubChem CID 100924586) has the molecular formula C22H30F13NO and a molecular weight of 571.46 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
PubChem CID100924586
Molecular FormulaC22H30F13NO
Molecular Weight571.46 g/mol
Exact Mass571.21
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane
SMILESCCCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C=O
InChIInChI=1S/C22H30F13NO/c1-2-3-4-5-6-7-8-9-10-11-12-16(36-15-37)13-14-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h16H,2-14H2,1H3
InChIKeyDQGNQLUKIBRGSY-UHFFFAOYSA-N
XLogP9.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.46
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane
CID 100924359
1,1,1,7-tetraisocyanatododecane
CID 150641098
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
5-isocyanatononane
CID 153403979
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-ol
CID 86219276
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
CID 150320686
dihexyl-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)phosphanium iodide
CID 146503666
sodium 9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl sulfate
CID 102212813

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane (CID 100924586) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane is CCCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=C=O.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane?
The InChIKey is DQGNQLUKIBRGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F13NO/c1-2-3-4-5-6-7-8-9-10-11-12-16(36-15-37)13-14-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h16H,2-14H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane has a molecular weight of 571.46 g/mol, XLogP of 9.52, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-isocyanatohenicosane is sourced from PubChem (CID 100924586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).