(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate

C16H12F3NO3 — CID 110670433

IUPAC(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate
SMILESCc1cccc(OC(=O)CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H12F3NO3/c1-9-3-2-4-10(7-9)23-13(21)8-20-16(22)11-5-6-12(17)15(19)14(11)18/h2-7H,8H2,1H3,(H,20,22)
InChIKeyVWRMFADJCCFKER-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.75
Rot. Bonds4

About (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate

(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate (PubChem CID 110670433) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate
PubChem CID110670433
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate
SMILESCc1cccc(OC(=O)CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C16H12F3NO3/c1-9-3-2-4-10(7-9)23-13(21)8-20-16(22)11-5-6-12(17)15(19)14(11)18/h2-7H,8H2,1H3,(H,20,22)
InChIKeyVWRMFADJCCFKER-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 531421
(3-methylphenyl) 2-[(4-fluorobenzoyl)amino]acetate
CID 110670410
2,3,4-trifluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108542494
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 110779927
2,3,4-trifluoro-N-(2-methylprop-2-enyl)benzamide
CID 91723454
(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate
CID 110670442
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
CID 110670431
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
2-(3-methylphenoxy)ethyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662514
(3-methylphenyl) 3-aminopropanoate
CID 82111471

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate?
The IUPAC name of (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate (CID 110670433) is (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate?
The canonical SMILES for (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate is Cc1cccc(OC(=O)CNC(=O)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate?
The InChIKey is VWRMFADJCCFKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-9-3-2-4-10(7-9)23-13(21)8-20-16(22)11-5-6-12(17)15(19)14(11)18/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate?
(3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate has a molecular weight of 323.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[(2,3,4-trifluorobenzoyl)amino]acetate is sourced from PubChem (CID 110670433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).