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

C11H9ClF3NO2 — CID 178058986

IUPACmethyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C(\N)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H9ClF3NO2/c1-18-10(17)5-9(16)6-2-3-7(8(12)4-6)11(13,14)15/h2-5H,16H2,1H3/b9-5-
InChIKeyKGIMCIBUTBCLDQ-UITAMQMPSA-N
MW279.65 g/mol
LogP2.83
Rot. Bonds2

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

methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 178058986) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID178058986
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Namemethyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C(\N)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H9ClF3NO2/c1-18-10(17)5-9(16)6-2-3-7(8(12)4-6)11(13,14)15/h2-5H,16H2,1H3/b9-5-
InChIKeyKGIMCIBUTBCLDQ-UITAMQMPSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 52.83
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-(4-trifluoromethylphenyl)acrylate
CID 12440223
Ethyl beta-Amino-p-Trifluoromethylcinnamate
CID 21855808
Ethyl 3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate
CID 54165565
ethyl (Z)-3-[[2-[3-chloro-4-(trifluoromethyl)phenyl]ethanethioyl]amino]but-2-enoate
CID 88746319
Ethyl 3-amino-3-(4-chlorophenyl)-2-(trifluoromethyl)prop-2-enoate
CID 141704828
ethyl (Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoate
CID 143903381
ethyl (E)-3-amino-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 166510861
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
ethyl (Z)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 178058750

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 178058986) is methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C=C(\N)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KGIMCIBUTBCLDQ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-18-10(17)5-9(16)6-2-3-7(8(12)4-6)11(13,14)15/h2-5H,16H2,1H3/b9-5-.
What are the key properties of methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 279.65 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 178058986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).