3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one

C16H16F3NO2 — CID 57245853

IUPAC3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one
SMILES[H]/N=C1\CC(CC=C)C(=O)C1c1cccc(C(F)(F)F)c1OC
InChIInChI=1S/C16H16F3NO2/c1-3-5-9-8-12(20)13(14(9)21)10-6-4-7-11(15(10)22-2)16(17,18)19/h3-4,6-7,9,13,20H,1,5,8H2,2H3/b20-12+
InChIKeyJWLOFXWOAGYIFP-UDWIEESQSA-N
MW311.30 g/mol
LogP3.98
Rot. Bonds4

About 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one

3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one (PubChem CID 57245853) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one
PubChem CID57245853
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one
SMILES[H]/N=C1\CC(CC=C)C(=O)C1c1cccc(C(F)(F)F)c1OC
InChIInChI=1S/C16H16F3NO2/c1-3-5-9-8-12(20)13(14(9)21)10-6-4-7-11(15(10)22-2)16(17,18)19/h3-4,6-7,9,13,20H,1,5,8H2,2H3/b20-12+
InChIKeyJWLOFXWOAGYIFP-UDWIEESQSA-N
XLogP3.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one?
The IUPAC name of 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one (CID 57245853) is 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one?
The canonical SMILES for 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one is [H]/N=C1\CC(CC=C)C(=O)C1c1cccc(C(F)(F)F)c1OC.
What is the InChIKey of 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one?
The InChIKey is JWLOFXWOAGYIFP-UDWIEESQSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-3-5-9-8-12(20)13(14(9)21)10-6-4-7-11(15(10)22-2)16(17,18)19/h3-4,6-7,9,13,20H,1,5,8H2,2H3/b20-12+.
What are the key properties of 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one?
3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one has a molecular weight of 311.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-[2-methoxy-3-(trifluoromethyl)phenyl]-5-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 57245853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).