methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate

C18H16F3NO2 — CID 134850914

IUPACmethyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-24-17(23)11-14(13-7-3-2-4-8-13)12-22-16-10-6-5-9-15(16)18(19,20)21/h2-11,22H,12H2,1H3/b14-11+
InChIKeyWUGMIFZYZBWYAH-SDNWHVSQSA-N
MW335.33 g/mol
LogP4.37
Rot. Bonds5

About methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate

methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 134850914) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID134850914
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Namemethyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-24-17(23)11-14(13-7-3-2-4-8-13)12-22-16-10-6-5-9-15(16)18(19,20)21/h2-11,22H,12H2,1H3/b14-11+
InChIKeyWUGMIFZYZBWYAH-SDNWHVSQSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.37
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

Methyl4-oxo-4-[3-(trifluoromethyl)anilino]-2-butenoate
CID 851916
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
Diethyl 2-[[2-(trifluoromethyl)anilino]methylidene]propanedioate
CID 3107365
3-Pyridinecarboxylic acid, 1,2,5,6-tetahydro-4-(phenylamino)-1-(2-phenylethyl)-, ethyl ester, monohydrochloride
CID 3076328
methyl 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
CID 53886868
ethyl (E)-4,4,4-trifluoro-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 58922492
2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetic acid
CID 68689673
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Methyl 3-(2-acetamidophenyl)prop-2-enoate
CID 54153883
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921
methyl (Z)-3-anilino-3-phenylprop-2-enoate
CID 10999567

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 134850914) is methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is WUGMIFZYZBWYAH-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-24-17(23)11-14(13-7-3-2-4-8-13)12-22-16-10-6-5-9-15(16)18(19,20)21/h2-11,22H,12H2,1H3/b14-11+.
What are the key properties of methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate?
methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 335.33 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 134850914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).