1-fluoro-18-isocyanatooctadecane

C19H36FNO — CID 171060668

IUPAC1-fluoro-18-isocyanatooctadecane
SMILESO=C=NCCCCCCCCCCCCCCCCCCF
InChIInChI=1S/C19H36FNO/c20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21-19-22/h1-18H2
InChIKeyPSAVRIZXBOGFRL-UHFFFAOYSA-N
MW313.50 g/mol
LogP6.53
Rot. Bonds18

About 1-fluoro-18-isocyanatooctadecane

1-fluoro-18-isocyanatooctadecane (PubChem CID 171060668) has the molecular formula C19H36FNO and a molecular weight of 313.50 g/mol. Its IUPAC name is 1-fluoro-18-isocyanatooctadecane.

Molecular Properties

Compound Name1-fluoro-18-isocyanatooctadecane
PubChem CID171060668
Molecular FormulaC19H36FNO
Molecular Weight313.50 g/mol
Exact Mass313.28
IUPAC Name1-fluoro-18-isocyanatooctadecane
SMILESO=C=NCCCCCCCCCCCCCCCCCCF
InChIInChI=1S/C19H36FNO/c20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21-19-22/h1-18H2
InChIKeyPSAVRIZXBOGFRL-UHFFFAOYSA-N
XLogP6.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.50
LogP ≤ 56.53
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'}

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Related Compounds

1-fluoro-6-isocyanatohexane
CID 83854345
1-fluoro-14-isocyanatotetradecane
CID 171060665
1-fluoro-12-isocyanatododecane
CID 171060670
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
dichloro(29-isocyanatononacosyl)silane
CID 173135923
dichloro(37-isocyanatoheptatriacontyl)silane
CID 173136579
dichloro(15-isocyanatopentadecyl)silane
CID 173135794
dichloro(13-isocyanatotridecyl)silane
CID 173136330
27-isocyanatoheptacosane-1-thiol
CID 87683899
1-bromo-12-isocyanatododecane
CID 88839405

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-18-isocyanatooctadecane?
The IUPAC name of 1-fluoro-18-isocyanatooctadecane (CID 171060668) is 1-fluoro-18-isocyanatooctadecane.
What is the SMILES notation for 1-fluoro-18-isocyanatooctadecane?
The canonical SMILES for 1-fluoro-18-isocyanatooctadecane is O=C=NCCCCCCCCCCCCCCCCCCF.
What is the InChIKey of 1-fluoro-18-isocyanatooctadecane?
The InChIKey is PSAVRIZXBOGFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36FNO/c20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21-19-22/h1-18H2.
What are the key properties of 1-fluoro-18-isocyanatooctadecane?
1-fluoro-18-isocyanatooctadecane has a molecular weight of 313.50 g/mol, XLogP of 6.53, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-18-isocyanatooctadecane is sourced from PubChem (CID 171060668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).