1-isocyanato-3-(trifluoromethyl)benzene

C8H4F3NO — CID 9483

IUPAC1-isocyanato-3-(trifluoromethyl)benzene
SMILESO=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
InChIKeySXJYSIBLFGQAND-UHFFFAOYSA-N
MW187.12 g/mol
LogP2.67
Rot. Bonds1

About 1-isocyanato-3-(trifluoromethyl)benzene

1-isocyanato-3-(trifluoromethyl)benzene (PubChem CID 9483) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 1-isocyanato-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-3-(trifluoromethyl)benzene
PubChem CID9483
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name1-isocyanato-3-(trifluoromethyl)benzene
SMILESO=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
InChIKeySXJYSIBLFGQAND-UHFFFAOYSA-N
XLogP2.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(trifluoromethyl)benzene?
The IUPAC name of 1-isocyanato-3-(trifluoromethyl)benzene (CID 9483) is 1-isocyanato-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-isocyanato-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-isocyanato-3-(trifluoromethyl)benzene is O=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-isocyanato-3-(trifluoromethyl)benzene?
The InChIKey is SXJYSIBLFGQAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H.
What are the key properties of 1-isocyanato-3-(trifluoromethyl)benzene?
1-isocyanato-3-(trifluoromethyl)benzene has a molecular weight of 187.12 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(trifluoromethyl)benzene is sourced from PubChem (CID 9483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).