1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene

C17H8F6N2O3 — CID 18358830

IUPAC1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene
SMILESO=C=Nc1cccc(Oc2ccc(C(F)(F)C(F)(F)C(F)F)cc2)c1N=C=O
InChIInChI=1S/C17H8F6N2O3/c18-15(19)17(22,23)16(20,21)10-4-6-11(7-5-10)28-13-3-1-2-12(24-8-26)14(13)25-9-27/h1-7,15H
InChIKeyYWYROKRQAHZVAD-UHFFFAOYSA-N
MW402.25 g/mol
LogP5.41
Rot. Bonds7

About 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene

1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene (PubChem CID 18358830) has the molecular formula C17H8F6N2O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene
PubChem CID18358830
Molecular FormulaC17H8F6N2O3
Molecular Weight402.25 g/mol
Exact Mass402.04
IUPAC Name1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene
SMILESO=C=Nc1cccc(Oc2ccc(C(F)(F)C(F)(F)C(F)F)cc2)c1N=C=O
InChIInChI=1S/C17H8F6N2O3/c18-15(19)17(22,23)16(20,21)10-4-6-11(7-5-10)28-13-3-1-2-12(24-8-26)14(13)25-9-27/h1-7,15H
InChIKeyYWYROKRQAHZVAD-UHFFFAOYSA-N
XLogP5.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.25
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene
CID 162043623
1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
1-isocyanato-3-phenoxy-2-prop-2-enylbenzene
CID 88668442
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
CID 169354253
1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
CID 119091684
dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
CID 158893316
4-(4-aminophenoxy)-2,3-diisocyanatoaniline
CID 88633020
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
CID 87528112
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene?
The IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene (CID 18358830) is 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene?
The canonical SMILES for 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene is O=C=Nc1cccc(Oc2ccc(C(F)(F)C(F)(F)C(F)F)cc2)c1N=C=O.
What is the InChIKey of 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene?
The InChIKey is YWYROKRQAHZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2O3/c18-15(19)17(22,23)16(20,21)10-4-6-11(7-5-10)28-13-3-1-2-12(24-8-26)14(13)25-9-27/h1-7,15H.
What are the key properties of 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene?
1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene has a molecular weight of 402.25 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene is sourced from PubChem (CID 18358830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).