4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine

C12H15FN2 — CID 123400945

IUPAC4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine
SMILES[H]/N=C(\CCCF)C1=CC(=C)C(C)=CC=N1
InChIInChI=1S/C12H15FN2/c1-9-5-7-15-12(8-10(9)2)11(14)4-3-6-13/h5,7-8,14H,2-4,6H2,1H3/b14-11+
InChIKeyIPJAKHSTNNWVAN-SDNWHVSQSA-N
MW206.26 g/mol
LogP3.23
Rot. Bonds4

About 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine

4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine (PubChem CID 123400945) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine.

Molecular Properties

Compound Name4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine
PubChem CID123400945
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine
SMILES[H]/N=C(\CCCF)C1=CC(=C)C(C)=CC=N1
InChIInChI=1S/C12H15FN2/c1-9-5-7-15-12(8-10(9)2)11(14)4-3-6-13/h5,7-8,14H,2-4,6H2,1H3/b14-11+
InChIKeyIPJAKHSTNNWVAN-SDNWHVSQSA-N
XLogP3.23
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine?
The IUPAC name of 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine (CID 123400945) is 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine.
What is the SMILES notation for 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine?
The canonical SMILES for 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine is [H]/N=C(\CCCF)C1=CC(=C)C(C)=CC=N1.
What is the InChIKey of 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine?
The InChIKey is IPJAKHSTNNWVAN-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H15FN2/c1-9-5-7-15-12(8-10(9)2)11(14)4-3-6-13/h5,7-8,14H,2-4,6H2,1H3/b14-11+.
What are the key properties of 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine?
4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine has a molecular weight of 206.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine is sourced from PubChem (CID 123400945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).