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

C19H18F3NO2 — CID 134850534

IUPACmethyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C19H18F3NO2/c1-13-6-5-7-14(10-13)15(11-18(24)25-2)12-23-17-9-4-3-8-16(17)19(20,21)22/h3-11,23H,12H2,1-2H3/b15-11+
InChIKeyWLWYWXUUUVUAGQ-RVDMUPIBSA-N
MW349.35 g/mol
LogP4.68
Rot. Bonds5

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

methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 134850534) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
PubChem CID134850534
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Namemethyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C19H18F3NO2/c1-13-6-5-7-14(10-13)15(11-18(24)25-2)12-23-17-9-4-3-8-16(17)19(20,21)22/h3-11,23H,12H2,1-2H3/b15-11+
InChIKeyWLWYWXUUUVUAGQ-RVDMUPIBSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.68
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

[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 44331069
methyl 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
CID 53886868
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921
methyl (Z)-3-anilino-3-phenylprop-2-enoate
CID 10999567
butyl (Z)-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 71733806
butyl (E)-3-[2-acetamido-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 11301924
ethyl (E)-4,4,4-trifluoro-3-(2-methylanilino)but-2-enoate
CID 11357785
ethyl 2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinoline-3-carboxylate
CID 15856838

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate (CID 134850534) is methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C=C(\CNc1ccccc1C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is WLWYWXUUUVUAGQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-13-6-5-7-14(10-13)15(11-18(24)25-2)12-23-17-9-4-3-8-16(17)19(20,21)22/h3-11,23H,12H2,1-2H3/b15-11+.
What are the key properties of methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate?
methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 349.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 134850534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).