1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine

C13H15F2N — CID 142120016

IUPAC1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine
SMILESC=C/N=C(\CC)C1=CC(F)=C(C)CC(F)=C1
InChIInChI=1S/C13H15F2N/c1-4-13(16-5-2)10-7-11(14)6-9(3)12(15)8-10/h5,7-8H,2,4,6H2,1,3H3/b16-13+
InChIKeyMMUNQUHVNJVQJW-DTQAZKPQSA-N
MW223.27 g/mol
LogP4.41
Rot. Bonds3

About 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine

1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine (PubChem CID 142120016) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine.

Molecular Properties

Compound Name1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine
PubChem CID142120016
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine
SMILESC=C/N=C(\CC)C1=CC(F)=C(C)CC(F)=C1
InChIInChI=1S/C13H15F2N/c1-4-13(16-5-2)10-7-11(14)6-9(3)12(15)8-10/h5,7-8H,2,4,6H2,1,3H3/b16-13+
InChIKeyMMUNQUHVNJVQJW-DTQAZKPQSA-N
XLogP4.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine?
The IUPAC name of 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine (CID 142120016) is 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine.
What is the SMILES notation for 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine?
The canonical SMILES for 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine is C=C/N=C(\CC)C1=CC(F)=C(C)CC(F)=C1.
What is the InChIKey of 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine?
The InChIKey is MMUNQUHVNJVQJW-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H15F2N/c1-4-13(16-5-2)10-7-11(14)6-9(3)12(15)8-10/h5,7-8H,2,4,6H2,1,3H3/b16-13+.
What are the key properties of 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine?
1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine has a molecular weight of 223.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-difluoro-4-methylcyclohepta-1,3,6-trien-1-yl)-N-ethenylpropan-1-imine is sourced from PubChem (CID 142120016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).