(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene

C10H5F3N2O2 — CID 11053811

IUPAC(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene
SMILESO=C=NC(N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)9(14-6-16,15-7-17)8-4-2-1-3-5-8/h1-5H
InChIKeyLYXPBRXCRMSURP-UHFFFAOYSA-N
MW242.16 g/mol
LogP2.07
Rot. Bonds3

About (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene

(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene (PubChem CID 11053811) has the molecular formula C10H5F3N2O2 and a molecular weight of 242.16 g/mol. Its IUPAC name is (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene.

Molecular Properties

Compound Name(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene
PubChem CID11053811
Molecular FormulaC10H5F3N2O2
Molecular Weight242.16 g/mol
Exact Mass242.03
IUPAC Name(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene
SMILESO=C=NC(N=C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H5F3N2O2/c11-10(12,13)9(14-6-16,15-7-17)8-4-2-1-3-5-8/h1-5H
InChIKeyLYXPBRXCRMSURP-UHFFFAOYSA-N
XLogP2.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene?
The IUPAC name of (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene (CID 11053811) is (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene.
What is the SMILES notation for (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene?
The canonical SMILES for (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene is O=C=NC(N=C=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene?
The InChIKey is LYXPBRXCRMSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O2/c11-10(12,13)9(14-6-16,15-7-17)8-4-2-1-3-5-8/h1-5H.
What are the key properties of (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene?
(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene has a molecular weight of 242.16 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene is sourced from PubChem (CID 11053811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).