ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate

C12H11F4NO2 — CID 91009964

IUPACethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C(F)(F)F)c(F)cc1N
InChIInChI=1S/C12H11F4NO2/c1-2-19-11(18)4-3-7-5-8(12(14,15)16)9(13)6-10(7)17/h3-6H,2,17H2,1H3
InChIKeyOOFBJJDTRGPSGO-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.00
Rot. Bonds3

About ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 91009964) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID91009964
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Nameethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C(F)(F)F)c(F)cc1N
InChIInChI=1S/C12H11F4NO2/c1-2-19-11(18)4-3-7-5-8(12(14,15)16)9(13)6-10(7)17/h3-6H,2,17H2,1H3
InChIKeyOOFBJJDTRGPSGO-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19867091
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 91009964) is ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(C(F)(F)F)c(F)cc1N.
What is the InChIKey of ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is OOFBJJDTRGPSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c1-2-19-11(18)4-3-7-5-8(12(14,15)16)9(13)6-10(7)17/h3-6H,2,17H2,1H3.
What are the key properties of ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 277.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 91009964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).