methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate

C12H13BrF3NO2 — CID 65489041

IUPACmethyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CC(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-7(3-11(18)19-2)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,17H,3H2,1-2H3
InChIKeyALEZERCQYXHOPY-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.83
Rot. Bonds4

About methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate

methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate (PubChem CID 65489041) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
PubChem CID65489041
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Namemethyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CC(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-7(3-11(18)19-2)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,17H,3H2,1-2H3
InChIKeyALEZERCQYXHOPY-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

methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490812
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 113493159
3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490001
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
2-[3-bromo-5-(trifluoromethyl)anilino]-N-tert-butylpropanamide
CID 65489625
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
CID 150106289
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
CID 65489006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate (CID 65489041) is methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate is COC(=O)CC(C)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate?
The InChIKey is ALEZERCQYXHOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(3-11(18)19-2)17-10-5-8(12(14,15)16)4-9(13)6-10/h4-7,17H,3H2,1-2H3.
What are the key properties of methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate?
methyl 3-[3-bromo-5-(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-[3-bromo-5-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 65489041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).