2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide

C16H14F3NO3 — CID 11587867

IUPAC2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)10-2-1-3-11(7-10)20-15(23)12-13(21)8-4-5-9(6-8)14(12)22/h1-3,7-9,12H,4-6H2,(H,20,23)
InChIKeyCEPDXJSMEGWFHT-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.83
Rot. Bonds2

About 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide

2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide (PubChem CID 11587867) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
PubChem CID11587867
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)10-2-1-3-11(7-10)20-15(23)12-13(21)8-4-5-9(6-8)14(12)22/h1-3,7-9,12H,4-6H2,(H,20,23)
InChIKeyCEPDXJSMEGWFHT-UHFFFAOYSA-N
XLogP2.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
CID 11603558
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide;hydrochloride
CID 91623950
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263
1-N-(2,5-dimethylphenyl)-2-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109141616
3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 155823176
2-N-cyclohexyl-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109132496

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide (CID 11587867) is 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is CEPDXJSMEGWFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c17-16(18,19)10-2-1-3-11(7-10)20-15(23)12-13(21)8-4-5-9(6-8)14(12)22/h1-3,7-9,12H,4-6H2,(H,20,23).
What are the key properties of 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide?
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 325.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 11587867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).