(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate

C16H12F3NO3 — CID 8803312

IUPAC(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESNC(=O)c1ccc(OC(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-3-1-2-10(8-12)9-14(21)23-13-6-4-11(5-7-13)15(20)22/h1-8H,9H2,(H2,20,22)
InChIKeyCWSQNPFGYQOKFB-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.95
Rot. Bonds4

About (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate

(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 8803312) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID8803312
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESNC(=O)c1ccc(OC(=O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-3-1-2-10(8-12)9-14(21)23-13-6-4-11(5-7-13)15(20)22/h1-8H,9H2,(H2,20,22)
InChIKeyCWSQNPFGYQOKFB-UHFFFAOYSA-N
XLogP2.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.95
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

methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767549
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527
3-(4-carbamoylphenyl)-N-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 87469042
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate (CID 8803312) is (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate is NC(=O)c1ccc(OC(=O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is CWSQNPFGYQOKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)12-3-1-2-10(8-12)9-14(21)23-13-6-4-11(5-7-13)15(20)22/h1-8H,9H2,(H2,20,22).
What are the key properties of (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate?
(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 323.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 8803312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).