1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene

C14H8F3NO2 — CID 162043623

IUPAC1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene
SMILESO=C=Nc1ccccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO2/c15-14(16,17)10-4-3-5-11(8-10)20-13-7-2-1-6-12(13)18-9-19/h1-8H
InChIKeyYXPMDFNQMCSZFX-UHFFFAOYSA-N
MW279.22 g/mol
LogP4.47
Rot. Bonds3

About 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene

1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene (PubChem CID 162043623) has the molecular formula C14H8F3NO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene
PubChem CID162043623
Molecular FormulaC14H8F3NO2
Molecular Weight279.22 g/mol
Exact Mass279.05
IUPAC Name1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene
SMILESO=C=Nc1ccccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO2/c15-14(16,17)10-4-3-5-11(8-10)20-13-7-2-1-6-12(13)18-9-19/h1-8H
InChIKeyYXPMDFNQMCSZFX-UHFFFAOYSA-N
XLogP4.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 171049380
[2-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 3700252
[2-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 19627404
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
CID 158893316
1-[4-(1,1,2,2,3,3-hexafluoropropyl)phenoxy]-2,3-diisocyanatobenzene
CID 18358830
1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
CID 119091684
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene (CID 162043623) is 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene is O=C=Nc1ccccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is YXPMDFNQMCSZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO2/c15-14(16,17)10-4-3-5-11(8-10)20-13-7-2-1-6-12(13)18-9-19/h1-8H.
What are the key properties of 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene?
1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 279.22 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 162043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).