3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene

C10H8F3NO — CID 144772313

IUPAC3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1(C(F)(F)F)C=CC=C(N=C=O)C=C1
InChIInChI=1S/C10H8F3NO/c1-9(10(11,12)13)5-2-3-8(4-6-9)14-7-15/h2-6H,1H3
InChIKeyTWSBIJMTUADBBS-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.90
Rot. Bonds1

About 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene

3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 144772313) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID144772313
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC1(C(F)(F)F)C=CC=C(N=C=O)C=C1
InChIInChI=1S/C10H8F3NO/c1-9(10(11,12)13)5-2-3-8(4-6-9)14-7-15/h2-6H,1H3
InChIKeyTWSBIJMTUADBBS-UHFFFAOYSA-N
XLogP2.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.90
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 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 144772313) is 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene is CC1(C(F)(F)F)C=CC=C(N=C=O)C=C1.
What is the InChIKey of 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is TWSBIJMTUADBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-9(10(11,12)13)5-2-3-8(4-6-9)14-7-15/h2-6H,1H3.
What are the key properties of 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 215.17 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 144772313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).