1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide

C9H9F3N2O2 — CID 172766240

IUPAC1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESNC(=O)C1=CC=CC(C(N)=O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)8(7(14)16)3-1-2-5(4-8)6(13)15/h1-3H,4H2,(H2,13,15)(H2,14,16)
InChIKeyMITFBOPUFYEQTG-UHFFFAOYSA-N
MW234.18 g/mol
LogP0.39
Rot. Bonds2

About 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide

1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 172766240) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID172766240
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESNC(=O)C1=CC=CC(C(N)=O)(C(F)(F)F)C1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)8(7(14)16)3-1-2-5(4-8)6(13)15/h1-3H,4H2,(H2,13,15)(H2,14,16)
InChIKeyMITFBOPUFYEQTG-UHFFFAOYSA-N
XLogP0.39
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide (CID 172766240) is 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide is NC(=O)C1=CC=CC(C(N)=O)(C(F)(F)F)C1.
What is the InChIKey of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is MITFBOPUFYEQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)8(7(14)16)3-1-2-5(4-8)6(13)15/h1-3H,4H2,(H2,13,15)(H2,14,16).
What are the key properties of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide?
1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 234.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 172766240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).