methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate

C11H8F3NO2 — CID 12687610

IUPACmethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C=Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)9(11(12,13)14)7-15-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKSKVQJWEHYORQQ-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.65
Rot. Bonds2

About methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate

methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate (PubChem CID 12687610) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate
PubChem CID12687610
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Namemethyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C=Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c1-17-10(16)9(11(12,13)14)7-15-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyKSKVQJWEHYORQQ-UHFFFAOYSA-N
XLogP2.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.65
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate (CID 12687610) is methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C=Nc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KSKVQJWEHYORQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-10(16)9(11(12,13)14)7-15-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate?
methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 243.18 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylimino-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 12687610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).