2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide

C15H20F3NO — CID 137427178

IUPAC2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide
SMILESCCCCCCNC(=O)C1=C(F)C(F)=CC(C)C=C1F
InChIInChI=1S/C15H20F3NO/c1-3-4-5-6-7-19-15(20)13-11(16)8-10(2)9-12(17)14(13)18/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyOCDCKQYMVQNXDR-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.26
Rot. Bonds6

About 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide

2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 137427178) has the molecular formula C15H20F3NO and a molecular weight of 287.33 g/mol. Its IUPAC name is 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide
PubChem CID137427178
Molecular FormulaC15H20F3NO
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide
SMILESCCCCCCNC(=O)C1=C(F)C(F)=CC(C)C=C1F
InChIInChI=1S/C15H20F3NO/c1-3-4-5-6-7-19-15(20)13-11(16)8-10(2)9-12(17)14(13)18/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyOCDCKQYMVQNXDR-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide (CID 137427178) is 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide is CCCCCCNC(=O)C1=C(F)C(F)=CC(C)C=C1F.
What is the InChIKey of 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is OCDCKQYMVQNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-3-4-5-6-7-19-15(20)13-11(16)8-10(2)9-12(17)14(13)18/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide?
2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 287.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trifluoro-N-hexyl-5-methylcyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 137427178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).