methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

C12H12F3NO3 — CID 86634447

IUPACmethyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-5-9(6-4-8)10(17)19-2/h3-7H,1-2H3,(H,16,18)
InChIKeyPWPXLGVLSDJTPV-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.21
Rot. Bonds3

About methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate

methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (PubChem CID 86634447) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
PubChem CID86634447
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namemethyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-5-9(6-4-8)10(17)19-2/h3-7H,1-2H3,(H,16,18)
InChIKeyPWPXLGVLSDJTPV-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Acetamidomethyl)benzoic acid
CID 506064
Bradykinin B1 receptor antagonist 1
CID 10151875
N-isopropylterephthalamic acid
CID 69903
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 10173772
Methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(perfluoropropanoyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10196170
methyl 2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10288906
methyl 2-[4-[(1R)-1-[(1-acetamidocyclopropanecarbonyl)amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 16102918
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
N-isopropyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 891620
N-cycloheptyl-3-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 1223091
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate (CID 86634447) is methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
The InChIKey is PWPXLGVLSDJTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-5-9(6-4-8)10(17)19-2/h3-7H,1-2H3,(H,16,18).
What are the key properties of methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate?
methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate has a molecular weight of 275.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]benzoate is sourced from PubChem (CID 86634447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).