N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C13H12F3NO3 — CID 10637004

IUPACN-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cccc(NC(=O)C2=C(C(F)(F)F)OCCO2)c1
InChIInChI=1S/C13H12F3NO3/c1-8-3-2-4-9(7-8)17-12(18)10-11(13(14,15)16)20-6-5-19-10/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyCIICAUXCCDZTTL-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.75
Rot. Bonds2

About N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 10637004) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID10637004
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC NameN-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCc1cccc(NC(=O)C2=C(C(F)(F)F)OCCO2)c1
InChIInChI=1S/C13H12F3NO3/c1-8-3-2-4-9(7-8)17-12(18)10-11(13(14,15)16)20-6-5-19-10/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyCIICAUXCCDZTTL-UHFFFAOYSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 10637004) is N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is Cc1cccc(NC(=O)C2=C(C(F)(F)F)OCCO2)c1.
What is the InChIKey of N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is CIICAUXCCDZTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-8-3-2-4-9(7-8)17-12(18)10-11(13(14,15)16)20-6-5-19-10/h2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 287.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 10637004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).