1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine

C12H13F2NO — CID 126591421

IUPAC1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine
SMILESC=CCOC/C(=N\C)c1cccc(F)c1F
InChIInChI=1S/C12H13F2NO/c1-3-7-16-8-11(15-2)9-5-4-6-10(13)12(9)14/h3-6H,1,7-8H2,2H3/b15-11+
InChIKeyOKSOEPYBLXXFMX-RVDMUPIBSA-N
MW225.24 g/mol
LogP2.59
Rot. Bonds5

About 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine

1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine (PubChem CID 126591421) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine
PubChem CID126591421
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine
SMILESC=CCOC/C(=N\C)c1cccc(F)c1F
InChIInChI=1S/C12H13F2NO/c1-3-7-16-8-11(15-2)9-5-4-6-10(13)12(9)14/h3-6H,1,7-8H2,2H3/b15-11+
InChIKeyOKSOEPYBLXXFMX-RVDMUPIBSA-N
XLogP2.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine?
The IUPAC name of 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine (CID 126591421) is 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine is C=CCOC/C(=N\C)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine?
The InChIKey is OKSOEPYBLXXFMX-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-7-16-8-11(15-2)9-5-4-6-10(13)12(9)14/h3-6H,1,7-8H2,2H3/b15-11+.
What are the key properties of 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine?
1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine has a molecular weight of 225.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-methyl-2-prop-2-enoxyethanimine is sourced from PubChem (CID 126591421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).