ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate

C14H17BrF3NO2 — CID 83035937

IUPACethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
SMILESCCCC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H17BrF3NO2/c1-3-5-12(13(20)21-4-2)19-11-7-6-9(15)8-10(11)14(16,17)18/h6-8,12,19H,3-5H2,1-2H3
InChIKeyZNYYAWKSGCXFQO-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.61
Rot. Bonds6

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

ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate (PubChem CID 83035937) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
PubChem CID83035937
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
SMILESCCCC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H17BrF3NO2/c1-3-5-12(13(20)21-4-2)19-11-7-6-9(15)8-10(11)14(16,17)18/h6-8,12,19H,3-5H2,1-2H3
InChIKeyZNYYAWKSGCXFQO-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
ethyl 2-(2-bromoanilino)pentanoate
CID 54890587
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
CID 106115734
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
(2R)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 54995593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate?
The IUPAC name of ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate (CID 83035937) is ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate.
What is the SMILES notation for ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate?
The canonical SMILES for ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate is CCCC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate?
The InChIKey is ZNYYAWKSGCXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-3-5-12(13(20)21-4-2)19-11-7-6-9(15)8-10(11)14(16,17)18/h6-8,12,19H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate?
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate has a molecular weight of 368.19 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate is sourced from PubChem (CID 83035937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).