ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate

C12H12F3NO3 — CID 90967171

IUPACethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H12F3NO3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)16)19-12(13,14)15/h3-7H,2,16H2,1H3
InChIKeyRUIGFVDCILIMGC-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate

ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 90967171) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID90967171
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H12F3NO3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)16)19-12(13,14)15/h3-7H,2,16H2,1H3
InChIKeyRUIGFVDCILIMGC-UHFFFAOYSA-N
XLogP2.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate (CID 90967171) is ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is RUIGFVDCILIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)16)19-12(13,14)15/h3-7H,2,16H2,1H3.
What are the key properties of ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 275.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 90967171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).