ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate

C12H11F6NO2 — CID 79015790

IUPACethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO2/c1-2-21-10(20)9(19)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9H,2,19H2,1H3
InChIKeyGYNAQYKIVFPKJB-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.29
Rot. Bonds3

About ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate

ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate (PubChem CID 79015790) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
PubChem CID79015790
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO2/c1-2-21-10(20)9(19)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9H,2,19H2,1H3
InChIKeyGYNAQYKIVFPKJB-UHFFFAOYSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate (CID 79015790) is ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate is CCOC(=O)C(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is GYNAQYKIVFPKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO2/c1-2-21-10(20)9(19)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9H,2,19H2,1H3.
What are the key properties of ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate?
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 315.21 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 79015790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).