[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

C18H15ClF3NO4 — CID 7853960

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C18H15ClF3NO4/c1-11-5-6-15(14(19)7-11)23-16(24)9-27-17(25)10-26-13-4-2-3-12(8-13)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyLAPJHIBMMDXQPF-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.23
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 7853960) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID7853960
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1ccc(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C18H15ClF3NO4/c1-11-5-6-15(14(19)7-11)23-16(24)9-27-17(25)10-26-13-4-2-3-12(8-13)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24)
InChIKeyLAPJHIBMMDXQPF-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803951
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853946
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 747189
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-formylphenoxy)acetate
CID 2524042
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855164
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915570
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 9272270
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912726
N-(4-fluoro-2-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 7980515
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846193
N-(5-acetamido-2-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 55915573

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 7853960) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is Cc1ccc(NC(=O)COC(=O)COc2cccc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is LAPJHIBMMDXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-11-5-6-15(14(19)7-11)23-16(24)9-27-17(25)10-26-13-4-2-3-12(8-13)18(20,21)22/h2-8H,9-10H2,1H3,(H,23,24).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 401.77 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 7853960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).