methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate

C18H15ClF3NO3 — CID 86610930

IUPACmethyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C18H15ClF3NO3/c1-26-16(24)11-23(17(25)18(20,21)22)15-8-7-14(19)10-13(15)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3
InChIKeyFYKPECOEIAHMKM-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate

methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate (PubChem CID 86610930) has the molecular formula C18H15ClF3NO3 and a molecular weight of 385.77 g/mol. Its IUPAC name is methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate
PubChem CID86610930
Molecular FormulaC18H15ClF3NO3
Molecular Weight385.77 g/mol
Exact Mass385.07
IUPAC Namemethyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C18H15ClF3NO3/c1-26-16(24)11-23(17(25)18(20,21)22)15-8-7-14(19)10-13(15)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3
InChIKeyFYKPECOEIAHMKM-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
The IUPAC name of methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate (CID 86610930) is methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
The canonical SMILES for methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate is COC(=O)CN(C(=O)C(F)(F)F)c1ccc(Cl)cc1Cc1ccccc1.
What is the InChIKey of methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
The InChIKey is FYKPECOEIAHMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3/c1-26-16(24)11-23(17(25)18(20,21)22)15-8-7-14(19)10-13(15)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3.
What are the key properties of methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate has a molecular weight of 385.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-4-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetate is sourced from PubChem (CID 86610930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).