4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide

C10H11F3N2O2 — CID 154185114

IUPAC4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide
SMILESNC(=O)C1=CCC(CC(F)(F)F)(C(N)=O)C=C1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)5-9(8(15)17)3-1-6(2-4-9)7(14)16/h1-3H,4-5H2,(H2,14,16)(H2,15,17)
InChIKeyONVUVEXOTXKEJV-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.78
Rot. Bonds3

About 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide

4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide (PubChem CID 154185114) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide
PubChem CID154185114
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide
SMILESNC(=O)C1=CCC(CC(F)(F)F)(C(N)=O)C=C1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)5-9(8(15)17)3-1-6(2-4-9)7(14)16/h1-3H,4-5H2,(H2,14,16)(H2,15,17)
InChIKeyONVUVEXOTXKEJV-UHFFFAOYSA-N
XLogP0.78
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
The IUPAC name of 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide (CID 154185114) is 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide is NC(=O)C1=CCC(CC(F)(F)F)(C(N)=O)C=C1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
The InChIKey is ONVUVEXOTXKEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)5-9(8(15)17)3-1-6(2-4-9)7(14)16/h1-3H,4-5H2,(H2,14,16)(H2,15,17).
What are the key properties of 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide has a molecular weight of 248.20 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide is sourced from PubChem (CID 154185114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).