methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate

C12H13BrF3NO2 — CID 60790642

IUPACmethyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CC(C)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-7(5-11(18)19-2)17-10-4-3-8(13)6-9(10)12(14,15)16/h3-4,6-7,17H,5H2,1-2H3
InChIKeyHTYLKDWXRPKSOL-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.83
Rot. Bonds4

About methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate

methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate (PubChem CID 60790642) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate
PubChem CID60790642
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Namemethyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CC(C)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-7(5-11(18)19-2)17-10-4-3-8(13)6-9(10)12(14,15)16/h3-4,6-7,17H,5H2,1-2H3
InChIKeyHTYLKDWXRPKSOL-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate (CID 60790642) is methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate is COC(=O)CC(C)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate?
The InChIKey is HTYLKDWXRPKSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(5-11(18)19-2)17-10-4-3-8(13)6-9(10)12(14,15)16/h3-4,6-7,17H,5H2,1-2H3.
What are the key properties of methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate?
methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate 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 methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 60790642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).