ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate

C12H13BrF3NO2 — CID 130177157

IUPACethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-2-19-11(18)6-10(17)7-3-8(12(14,15)16)5-9(13)4-7/h3-5,10H,2,6,17H2,1H3
InChIKeyYILOWRVRGFXQLK-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.42
Rot. Bonds4

About ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate

ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 130177157) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
PubChem CID130177157
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Nameethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3NO2/c1-2-19-11(18)6-10(17)7-3-8(12(14,15)16)5-9(13)4-7/h3-5,10H,2,6,17H2,1H3
InChIKeyYILOWRVRGFXQLK-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]propanoate
CID 118242138
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate
CID 90023853
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171226723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate (CID 130177157) is ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(N)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is YILOWRVRGFXQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-2-19-11(18)6-10(17)7-3-8(12(14,15)16)5-9(13)4-7/h3-5,10H,2,6,17H2,1H3.
What are the key properties of ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate?
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 340.14 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 130177157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).