ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate

C18H16F3NO2 — CID 139253528

IUPACethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-2-24-17(23)12-16(13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(19,20)21/h3-12,22H,2H2,1H3/b16-12-
InChIKeyIASBPKILOOHDTJ-VBKFSLOCSA-N
MW335.33 g/mol
LogP4.72
Rot. Bonds5

About ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate

ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 139253528) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID139253528
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Nameethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-2-24-17(23)12-16(13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(19,20)21/h3-12,22H,2H2,1H3/b16-12-
InChIKeyIASBPKILOOHDTJ-VBKFSLOCSA-N
XLogP4.72
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 ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate (CID 139253528) is ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate is CCOC(=O)/C=C(\Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is IASBPKILOOHDTJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-2-24-17(23)12-16(13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(19,20)21/h3-12,22H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate?
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 335.33 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 139253528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).