[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

C10H5F6NO3 — CID 142933924

IUPAC[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc(C(F)(F)F)c1OC(=O)C(F)(F)F
InChIInChI=1S/C10H5F6NO3/c11-9(12,13)5-3-1-2-4(7(17)18)6(5)20-8(19)10(14,15)16/h1-3H,(H2,17,18)
InChIKeyNINCVOHQJWRLAW-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.27
Rot. Bonds2

About [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 142933924) has the molecular formula C10H5F6NO3 and a molecular weight of 301.14 g/mol. Its IUPAC name is [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID142933924
Molecular FormulaC10H5F6NO3
Molecular Weight301.14 g/mol
Exact Mass301.02
IUPAC Name[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1cccc(C(F)(F)F)c1OC(=O)C(F)(F)F
InChIInChI=1S/C10H5F6NO3/c11-9(12,13)5-3-1-2-4(7(17)18)6(5)20-8(19)10(14,15)16/h1-3H,(H2,17,18)
InChIKeyNINCVOHQJWRLAW-UHFFFAOYSA-N
XLogP2.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(trifluoromethyl)benzamide;hydrochloride
CID 141021225
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
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CID 159662780
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
2-(hydrazinecarbonyl)-3-(trifluoromethyl)benzamide
CID 70608847
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
CID 143233935
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840
2-(methylaminomethyl)-3-(trifluoromethyl)benzamide
CID 144717479
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 154465002
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (CID 142933924) is [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is NC(=O)c1cccc(C(F)(F)F)c1OC(=O)C(F)(F)F.
What is the InChIKey of [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is NINCVOHQJWRLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO3/c11-9(12,13)5-3-1-2-4(7(17)18)6(5)20-8(19)10(14,15)16/h1-3H,(H2,17,18).
What are the key properties of [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
[2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 301.14 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-6-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142933924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).