ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate

C12H13BrF3NO2 — CID 64853962

IUPACethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-3-19-11(18)7(2)17-8-4-5-10(13)9(6-8)12(14,15)16/h4-7,17H,3H2,1-2H3
InChIKeyRBRZWWZVPXCZJN-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.83
Rot. Bonds4

About ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate

ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate (PubChem CID 64853962) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
PubChem CID64853962
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Nameethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-3-19-11(18)7(2)17-8-4-5-10(13)9(6-8)12(14,15)16/h4-7,17H,3H2,1-2H3
InChIKeyRBRZWWZVPXCZJN-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852165
[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
CID 178016795
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 64628921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate (CID 64853962) is ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(C)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate?
The InChIKey is RBRZWWZVPXCZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-3-19-11(18)7(2)17-8-4-5-10(13)9(6-8)12(14,15)16/h4-7,17H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate?
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate has a molecular weight of 340.14 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 64853962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).