methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate

C18H16F3NO2 — CID 122514550

IUPACmethyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO2/c1-24-17(23)10-9-14-6-2-3-8-16(14)22-12-13-5-4-7-15(11-13)18(19,20)21/h2-11,22H,12H2,1H3/b10-9+
InChIKeyVNAMAHHQXNGJMR-MDZDMXLPSA-N
MW335.33 g/mol
LogP4.50
Rot. Bonds5

About methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate (PubChem CID 122514550) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate
PubChem CID122514550
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Namemethyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO2/c1-24-17(23)10-9-14-6-2-3-8-16(14)22-12-13-5-4-7-15(11-13)18(19,20)21/h2-11,22H,12H2,1H3/b10-9+
InChIKeyVNAMAHHQXNGJMR-MDZDMXLPSA-N
XLogP4.50
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 ≤ 54.50
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 methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate (CID 122514550) is methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
The InChIKey is VNAMAHHQXNGJMR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-24-17(23)10-9-14-6-2-3-8-16(14)22-12-13-5-4-7-15(11-13)18(19,20)21/h2-11,22H,12H2,1H3/b10-9+.
What are the key properties of methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate has a molecular weight of 335.33 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 122514550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).