methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate

C12H12F3NO2 — CID 138974567

IUPACmethyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(/NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)7-10(12(13,14)15)16-8-9-5-3-2-4-6-9/h2-7,16H,8H2,1H3/b10-7+
InChIKeyGNZITHNIPVKGNV-JXMROGBWSA-N
MW259.23 g/mol
LogP2.40
Rot. Bonds4

About methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate

methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate (PubChem CID 138974567) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate
PubChem CID138974567
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C=C(/NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)7-10(12(13,14)15)16-8-9-5-3-2-4-6-9/h2-7,16H,8H2,1H3/b10-7+
InChIKeyGNZITHNIPVKGNV-JXMROGBWSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.40
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-(benzylamino)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate (CID 138974567) is methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate is COC(=O)/C=C(/NCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate?
The InChIKey is GNZITHNIPVKGNV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-11(17)7-10(12(13,14)15)16-8-9-5-3-2-4-6-9/h2-7,16H,8H2,1H3/b10-7+.
What are the key properties of methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate?
methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate has a molecular weight of 259.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzylamino)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 138974567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).