methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate

C10H8F5NO2 — CID 146268235

IUPACmethyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=CC(C(F)(F)F)=C1N(F)F
InChIInChI=1S/C10H8F5NO2/c1-18-9(17)6-4-2-3-5-7(10(11,12)13)8(6)16(14)15/h3-5H,2H2,1H3
InChIKeyBSQRRQGORTWLDI-UHFFFAOYSA-N
MW269.17 g/mol
LogP2.93
Rot. Bonds2

About methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate

methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 146268235) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID146268235
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Namemethyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=CC(C(F)(F)F)=C1N(F)F
InChIInChI=1S/C10H8F5NO2/c1-18-9(17)6-4-2-3-5-7(10(11,12)13)8(6)16(14)15/h3-5H,2H2,1H3
InChIKeyBSQRRQGORTWLDI-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate (CID 146268235) is methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=CCC=CC(C(F)(F)F)=C1N(F)F.
What is the InChIKey of methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is BSQRRQGORTWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2/c1-18-9(17)6-4-2-3-5-7(10(11,12)13)8(6)16(14)15/h3-5H,2H2,1H3.
What are the key properties of methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 269.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 146268235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).