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

C13H15BrF3NO3 — CID 103239533

IUPACethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO3/c1-2-21-12(20)6-9(19)7-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,9,18-19H,2,6-7H2,1H3
InChIKeyZBWDFNPREXKITB-UHFFFAOYSA-N
MW370.17 g/mol
LogP3.19
Rot. Bonds6

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

ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate (PubChem CID 103239533) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate
PubChem CID103239533
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Nameethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO3/c1-2-21-12(20)6-9(19)7-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,9,18-19H,2,6-7H2,1H3
InChIKeyZBWDFNPREXKITB-UHFFFAOYSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[4-[4-bromo-2-(trifluoromethyl)anilino]butoxy]propanoate
CID 90305147
Methyl 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoate
CID 54918622
Methyl 4-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 54918668
5-[4-Bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 54918712
4-[4-Bromo-2-(trifluoromethyl)anilino]oxolan-3-ol
CID 54937630
4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline
CID 54957804
2-[4-Bromo-2-(trifluoromethyl)anilino]propanoic acid
CID 55133425
Methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 60790642
3-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60790643
3-[4-Bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 60790644
Methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
Ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790808

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate (CID 103239533) is ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The InChIKey is ZBWDFNPREXKITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-2-21-12(20)6-9(19)7-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,9,18-19H,2,6-7H2,1H3.
What are the key properties of ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate?
ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate has a molecular weight of 370.17 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate is sourced from PubChem (CID 103239533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).