methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate

C14H16F3NO2 — CID 103232098

IUPACmethyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCC/C(=C/CNc1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H16F3NO2/c1-3-10(13(19)20-2)8-9-18-12-7-5-4-6-11(12)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b10-8-
InChIKeyGZKNORFTZFIVDN-NTMALXAHSA-N
MW287.28 g/mol
LogP3.63
Rot. Bonds5

About methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate

methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 103232098) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID103232098
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCC/C(=C/CNc1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H16F3NO2/c1-3-10(13(19)20-2)8-9-18-12-7-5-4-6-11(12)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b10-8-
InChIKeyGZKNORFTZFIVDN-NTMALXAHSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.63
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 (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
CID 68542653
(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
CID 103235463
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethyl)aniline
CID 103409295
(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid
CID 103230235
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
(E)-4-[2-(trifluoromethyl)anilino]but-2-en-1-ol
CID 115038099
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 103232098) is methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate is CC/C(=C/CNc1ccccc1C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is GZKNORFTZFIVDN-NTMALXAHSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-10(13(19)20-2)8-9-18-12-7-5-4-6-11(12)14(15,16)17/h4-8,18H,3,9H2,1-2H3/b10-8-.
What are the key properties of methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 287.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 103232098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).