1-isocyanato-4-(10,10,10-trifluorodecyl)benzene

C17H22F3NO — CID 150888891

IUPAC1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
SMILESO=C=Nc1ccc(CCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO/c18-17(19,20)13-7-5-3-1-2-4-6-8-15-9-11-16(12-10-15)21-14-22/h9-12H,1-8,13H2
InChIKeyKXPLHYQBVIQTPJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.88
Rot. Bonds10

About 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene

1-isocyanato-4-(10,10,10-trifluorodecyl)benzene (PubChem CID 150888891) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
PubChem CID150888891
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
SMILESO=C=Nc1ccc(CCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO/c18-17(19,20)13-7-5-3-1-2-4-6-8-15-9-11-16(12-10-15)21-14-22/h9-12H,1-8,13H2
InChIKeyKXPLHYQBVIQTPJ-UHFFFAOYSA-N
XLogP5.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.88
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-isocyanato-4-octadecylbenzene
CID 89155729
2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene
CID 150379406
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
1-isocyanato-4-(2-methoxyethyl)benzene
CID 119083053
1-isocyanato-4-(2-methylpentadecan-2-yl)benzene
CID 20519751
2-chloro-5-(10,10,10-trifluorodecyl)pyridine
CID 152535807
4-(3-bromopropyl)-2-fluoro-1-(10,10,10-trifluorodecyl)benzene
CID 150452621
(S)-2-methyl-N-[2,2,2-trifluoro-1-[4-(5,5,5-trifluoropentyl)phenyl]ethylidene]propane-2-sulfinamide
CID 154506647
1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 102249764
4-isocyanato-N-(trifluoromethyl)aniline
CID 162550953
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
CID 113327688

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene?
The IUPAC name of 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene (CID 150888891) is 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene?
The canonical SMILES for 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene is O=C=Nc1ccc(CCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene?
The InChIKey is KXPLHYQBVIQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO/c18-17(19,20)13-7-5-3-1-2-4-6-8-15-9-11-16(12-10-15)21-14-22/h9-12H,1-8,13H2.
What are the key properties of 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene?
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene has a molecular weight of 313.36 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(10,10,10-trifluorodecyl)benzene is sourced from PubChem (CID 150888891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).