[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate

C17H13ClF3NO3 — CID 46860400

IUPAC[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO3/c18-14-6-4-12(5-7-14)16(24)25-10-15(23)22-9-11-2-1-3-13(8-11)17(19,20)21/h1-8H,9-10H2,(H,22,23)
InChIKeyLPEQIFVPBFQEEY-UHFFFAOYSA-N
MW371.74 g/mol
LogP3.83
Rot. Bonds5

About [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate

[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate (PubChem CID 46860400) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
PubChem CID46860400
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO3/c18-14-6-4-12(5-7-14)16(24)25-10-15(23)22-9-11-2-1-3-13(8-11)17(19,20)21/h1-8H,9-10H2,(H,22,23)
InChIKeyLPEQIFVPBFQEEY-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
2-(2-aminoethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 79463391
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
CID 46860424
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 3-methylthiophene-2-carboxylate
CID 50929627
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871375
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate (CID 46860400) is [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate?
The InChIKey is LPEQIFVPBFQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-14-6-4-12(5-7-14)16(24)25-10-15(23)22-9-11-2-1-3-13(8-11)17(19,20)21/h1-8H,9-10H2,(H,22,23).
What are the key properties of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate?
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate has a molecular weight of 371.74 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate is sourced from PubChem (CID 46860400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).