ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate

C13H15ClF3NO2 — CID 64668147

IUPACethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate
SMILESCCOC(=O)C(CC)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-3-10(12(19)20-4-2)18-11-8(13(15,16)17)6-5-7-9(11)14/h5-7,10,18H,3-4H2,1-2H3
InChIKeyUKXUNZPIXLMPIU-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.11
Rot. Bonds5

About ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate

ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate (PubChem CID 64668147) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate
PubChem CID64668147
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Nameethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate
SMILESCCOC(=O)C(CC)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-3-10(12(19)20-4-2)18-11-8(13(15,16)17)6-5-7-9(11)14/h5-7,10,18H,3-4H2,1-2H3
InChIKeyUKXUNZPIXLMPIU-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]acetate
CID 28950851
2-(aminomethyl)-N-[2-chloro-6-(trifluoromethyl)phenyl]butanamide
CID 65225587
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
4-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542320
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoropropanoate
CID 171242809
2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline
CID 81094009
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
CID 43164115
ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
CID 65469572
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate?
The IUPAC name of ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate (CID 64668147) is ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate is CCOC(=O)C(CC)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate?
The InChIKey is UKXUNZPIXLMPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-3-10(12(19)20-4-2)18-11-8(13(15,16)17)6-5-7-9(11)14/h5-7,10,18H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate?
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate has a molecular weight of 309.72 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 64668147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).