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

C10H12F3NO2 — CID 162580647

IUPACmethyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate
SMILESC/N=C/C(=C\C1(C(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C10H12F3NO2/c1-14-6-7(8(15)16-2)5-9(3-4-9)10(11,12)13/h5-6H,3-4H2,1-2H3/b7-5+,14-6+
InChIKeyOURWWEHVUOJRGD-AVWMDXPNSA-N
MW235.20 g/mol
LogP2.13
Rot. Bonds3

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

methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate (PubChem CID 162580647) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate
PubChem CID162580647
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Namemethyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate
SMILESC/N=C/C(=C\C1(C(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C10H12F3NO2/c1-14-6-7(8(15)16-2)5-9(3-4-9)10(11,12)13/h5-6H,3-4H2,1-2H3/b7-5+,14-6+
InChIKeyOURWWEHVUOJRGD-AVWMDXPNSA-N
XLogP2.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate (CID 162580647) is methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate is C/N=C/C(=C\C1(C(F)(F)F)CC1)C(=O)OC.
What is the InChIKey of methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate?
The InChIKey is OURWWEHVUOJRGD-AVWMDXPNSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-14-6-7(8(15)16-2)5-9(3-4-9)10(11,12)13/h5-6H,3-4H2,1-2H3/b7-5+,14-6+.
What are the key properties of methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate?
methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate has a molecular weight of 235.20 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(methyliminomethyl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 162580647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).