ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate

C13H13ClF3NO2 — CID 801654

IUPACethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO2/c1-3-20-12(19)8(2)7-18-9-4-5-11(14)10(6-9)13(15,16)17/h4-7,18H,3H2,1-2H3
InChIKeyXVEHZBHRQLBNNK-UHFFFAOYSA-N
MW307.70 g/mol
LogP4.24
Rot. Bonds4

About ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate

ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate (PubChem CID 801654) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
PubChem CID801654
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Nameethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO2/c1-3-20-12(19)8(2)7-18-9-4-5-11(14)10(6-9)13(15,16)17/h4-7,18H,3H2,1-2H3
InChIKeyXVEHZBHRQLBNNK-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 54.24
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

methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
CID 5208256
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855589
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
CID 108859150
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate (CID 801654) is ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate is CCOC(=O)C(C)=CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate?
The InChIKey is XVEHZBHRQLBNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-3-20-12(19)8(2)7-18-9-4-5-11(14)10(6-9)13(15,16)17/h4-7,18H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate?
ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate has a molecular weight of 307.70 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate is sourced from PubChem (CID 801654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).