[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate

C17H14F3NO3 — CID 87779910

IUPAC[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1cccc(-c2cccc(C)c2NC(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3/c1-10-5-3-7-12(9-10)13-8-4-6-11(2)14(13)21-16(23)24-15(22)17(18,19)20/h3-9H,1-2H3,(H,21,23)
InChIKeyNOJHRACEUHHDOQ-UHFFFAOYSA-N
MW337.30 g/mol
LogP4.61
Rot. Bonds2

About [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate

[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate (PubChem CID 87779910) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
PubChem CID87779910
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate
SMILESCc1cccc(-c2cccc(C)c2NC(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3/c1-10-5-3-7-12(9-10)13-8-4-6-11(2)14(13)21-16(23)24-15(22)17(18,19)20/h3-9H,1-2H3,(H,21,23)
InChIKeyNOJHRACEUHHDOQ-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 54.61
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 [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate (CID 87779910) is [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate is Cc1cccc(-c2cccc(C)c2NC(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
The InChIKey is NOJHRACEUHHDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-10-5-3-7-12(9-10)13-8-4-6-11(2)14(13)21-16(23)24-15(22)17(18,19)20/h3-9H,1-2H3,(H,21,23).
What are the key properties of [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate?
[2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate has a molecular weight of 337.30 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(3-methylphenyl)phenyl]carbamoyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87779910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).