1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine

C12H15F2N — CID 134485298

IUPAC1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine
SMILESC=C[C@]1(C)CC(F)=CC(F)=C1/C(C)=N/C
InChIInChI=1S/C12H15F2N/c1-5-12(3)7-9(13)6-10(14)11(12)8(2)15-4/h5-6H,1,7H2,2-4H3/b15-8+/t12-/m1/s1
InChIKeyRDMOKUTYVRQYCA-AZZDOICSSA-N
MW211.25 g/mol
LogP3.75
Rot. Bonds2

About 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine

1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine (PubChem CID 134485298) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine.

Molecular Properties

Compound Name1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine
PubChem CID134485298
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC Name1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine
SMILESC=C[C@]1(C)CC(F)=CC(F)=C1/C(C)=N/C
InChIInChI=1S/C12H15F2N/c1-5-12(3)7-9(13)6-10(14)11(12)8(2)15-4/h5-6H,1,7H2,2-4H3/b15-8+/t12-/m1/s1
InChIKeyRDMOKUTYVRQYCA-AZZDOICSSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine 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 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine?
The IUPAC name of 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine (CID 134485298) is 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine.
What is the SMILES notation for 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine?
The canonical SMILES for 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine is C=C[C@]1(C)CC(F)=CC(F)=C1/C(C)=N/C.
What is the InChIKey of 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine?
The InChIKey is RDMOKUTYVRQYCA-AZZDOICSSA-N. The full InChI is InChI=1S/C12H15F2N/c1-5-12(3)7-9(13)6-10(14)11(12)8(2)15-4/h5-6H,1,7H2,2-4H3/b15-8+/t12-/m1/s1.
What are the key properties of 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine?
1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine has a molecular weight of 211.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-ethenyl-2,4-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-N-methylethanimine is sourced from PubChem (CID 134485298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).