[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate

C12H11ClF3NO4 — CID 8018923

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO4/c1-20-6-11(19)21-5-10(18)17-7-2-3-9(13)8(4-7)12(14,15)16/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyJWCXVUXRTHHAQF-UHFFFAOYSA-N
MW325.67 g/mol
LogP2.49
Rot. Bonds5

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate (PubChem CID 8018923) has the molecular formula C12H11ClF3NO4 and a molecular weight of 325.67 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
PubChem CID8018923
Molecular FormulaC12H11ClF3NO4
Molecular Weight325.67 g/mol
Exact Mass325.03
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO4/c1-20-6-11(19)21-5-10(18)17-7-2-3-9(13)8(4-7)12(14,15)16/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyJWCXVUXRTHHAQF-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate
CID 55999875
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859501
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065446
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 993572
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51517726

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate (CID 8018923) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate?
The InChIKey is JWCXVUXRTHHAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO4/c1-20-6-11(19)21-5-10(18)17-7-2-3-9(13)8(4-7)12(14,15)16/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate has a molecular weight of 325.67 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 8018923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).