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

C12H14F3NO — CID 144772314

IUPACethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC.CC1(C(F)(F)F)C=CC=C(N=C=O)C=C1
InChIInChI=1S/C10H8F3NO.C2H6/c1-9(10(11,12)13)5-2-3-8(4-6-9)14-7-15;1-2/h2-6H,1H3;1-2H3
InChIKeyGRAUBJJOVVSWBW-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.93
Rot. Bonds1

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

ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 144772314) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID144772314
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Nameethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESCC.CC1(C(F)(F)F)C=CC=C(N=C=O)C=C1
InChIInChI=1S/C10H8F3NO.C2H6/c1-9(10(11,12)13)5-2-3-8(4-6-9)14-7-15;1-2/h2-6H,1H3;1-2H3
InChIKeyGRAUBJJOVVSWBW-UHFFFAOYSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.93
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'}

Analyze ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 144772314) is ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene is CC.CC1(C(F)(F)F)C=CC=C(N=C=O)C=C1.
What is the InChIKey of ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is GRAUBJJOVVSWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO.C2H6/c1-9(10(11,12)13)5-2-3-8(4-6-9)14-7-15;1-2/h2-6H,1H3;1-2H3.
What are the key properties of ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene?
ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 245.24 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-isocyanato-7-methyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 144772314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).