ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate

C12H11ClF3NO2 — CID 178058750

IUPACethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO2/c1-2-19-11(18)6-10(17)7-3-4-9(13)8(5-7)12(14,15)16/h3-6H,2,17H2,1H3/b10-6-
InChIKeyKFZIYSBZDGNOSS-POHAHGRESA-N
MW293.67 g/mol
LogP3.22
Rot. Bonds3

About ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 178058750) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID178058750
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Nameethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C(\N)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO2/c1-2-19-11(18)6-10(17)7-3-4-9(13)8(5-7)12(14,15)16/h3-6H,2,17H2,1H3/b10-6-
InChIKeyKFZIYSBZDGNOSS-POHAHGRESA-N
XLogP3.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-amino-3-(4-chlorophenyl)acrylate
CID 100999922
Ethyl 3-amino-3-(3-(trifluoromethyl)phenyl)acrylate
CID 12440222
Ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 21855807
Ethyl 3-amino-3-(4-chlorophenyl)-2-(trifluoromethyl)prop-2-enoate
CID 141704828
Ethyl 3-amino-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 141704830
ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate
CID 143903381
[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-3-aminobut-2-enoate
CID 145797982
ethyl (E)-3-[2-amino-5-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 172167553
Ethyl 3-[2-amino-5-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 172167797
Ethyl 3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 177904214
Methyl 3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 177904299
Ethyl 3-amino-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 177904377

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate (CID 178058750) is ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C(\N)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KFZIYSBZDGNOSS-POHAHGRESA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c1-2-19-11(18)6-10(17)7-3-4-9(13)8(5-7)12(14,15)16/h3-6H,2,17H2,1H3/b10-6-.
What are the key properties of ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 293.67 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 178058750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).