methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate

C8H10F3NO2 — CID 106215270

IUPACmethyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c1-14-6(13)2-5-12-7(3-4-7)8(9,10)11/h2,5,12H,3-4H2,1H3/b5-2+
InChIKeyHZDNBGDUOUAUAL-GORDUTHDSA-N
MW209.17 g/mol
LogP1.36
Rot. Bonds3

About methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate

methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate (PubChem CID 106215270) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate
PubChem CID106215270
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Namemethyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c1-14-6(13)2-5-12-7(3-4-7)8(9,10)11/h2,5,12H,3-4H2,1H3/b5-2+
InChIKeyHZDNBGDUOUAUAL-GORDUTHDSA-N
XLogP1.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.36
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-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate (CID 106215270) is methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate is COC(=O)/C=C/NC1(C(F)(F)F)CC1.
What is the InChIKey of methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate?
The InChIKey is HZDNBGDUOUAUAL-GORDUTHDSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-14-6(13)2-5-12-7(3-4-7)8(9,10)11/h2,5,12H,3-4H2,1H3/b5-2+.
What are the key properties of methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate?
methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate has a molecular weight of 209.17 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[1-(trifluoromethyl)cyclopropyl]amino]prop-2-enoate is sourced from PubChem (CID 106215270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).