2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C17H18F3N3O2 — CID 178119150

IUPAC2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CCC1CNCN1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C17H18F3N3O2/c1-2-15(24)23-7-6-11(23)8-21-10-22-9-13-12(16(22)25)4-3-5-14(13)17(18,19)20/h2-5,11,21H,1,6-10H2
InChIKeyZICBMWRTVPTMFN-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.00
Rot. Bonds5

About 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119150) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119150
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CCC1CNCN1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C17H18F3N3O2/c1-2-15(24)23-7-6-11(23)8-21-10-22-9-13-12(16(22)25)4-3-5-14(13)17(18,19)20/h2-5,11,21H,1,6-10H2
InChIKeyZICBMWRTVPTMFN-UHFFFAOYSA-N
XLogP2.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.00
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 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119150) is 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CCC1CNCN1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZICBMWRTVPTMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-15(24)23-7-6-11(23)8-21-10-22-9-13-12(16(22)25)4-3-5-14(13)17(18,19)20/h2-5,11,21H,1,6-10H2.
What are the key properties of 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 353.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-prop-2-enoylazetidin-2-yl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).