N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide

C17H13F6NO3 — CID 11603558

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C17H13F6NO3/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-15(27)12-13(25)7-1-2-8(3-7)14(12)26/h4-8,12H,1-3H2,(H,24,27)
InChIKeyMBEBOYONPAUMCI-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.85
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide (PubChem CID 11603558) has the molecular formula C17H13F6NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
PubChem CID11603558
Molecular FormulaC17H13F6NO3
Molecular Weight393.28 g/mol
Exact Mass393.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C17H13F6NO3/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-15(27)12-13(25)7-1-2-8(3-7)14(12)26/h4-8,12H,1-3H2,(H,24,27)
InChIKeyMBEBOYONPAUMCI-UHFFFAOYSA-N
XLogP3.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide (CID 11603558) is N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is MBEBOYONPAUMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO3/c18-16(19,20)9-4-10(17(21,22)23)6-11(5-9)24-15(27)12-13(25)7-1-2-8(3-7)14(12)26/h4-8,12H,1-3H2,(H,24,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 393.28 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2,4-dioxobicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 11603558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).