1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine

C11H18FN — CID 126545859

IUPAC1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine
SMILESCCC1=CCC(/C(C)=N/C)C[C@@H]1F
InChIInChI=1S/C11H18FN/c1-4-9-5-6-10(7-11(9)12)8(2)13-3/h5,10-11H,4,6-7H2,1-3H3/b13-8+/t10?,11-/m0/s1
InChIKeyHZPSAXXKCHLXDP-IOAHTSRVSA-N
MW183.27 g/mol
LogP3.16
Rot. Bonds2

About 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine

1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine (PubChem CID 126545859) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine.

Molecular Properties

Compound Name1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine
PubChem CID126545859
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine
SMILESCCC1=CCC(/C(C)=N/C)C[C@@H]1F
InChIInChI=1S/C11H18FN/c1-4-9-5-6-10(7-11(9)12)8(2)13-3/h5,10-11H,4,6-7H2,1-3H3/b13-8+/t10?,11-/m0/s1
InChIKeyHZPSAXXKCHLXDP-IOAHTSRVSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 53.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine?
The IUPAC name of 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine (CID 126545859) is 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine.
What is the SMILES notation for 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine?
The canonical SMILES for 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine is CCC1=CCC(/C(C)=N/C)C[C@@H]1F.
What is the InChIKey of 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine?
The InChIKey is HZPSAXXKCHLXDP-IOAHTSRVSA-N. The full InChI is InChI=1S/C11H18FN/c1-4-9-5-6-10(7-11(9)12)8(2)13-3/h5,10-11H,4,6-7H2,1-3H3/b13-8+/t10?,11-/m0/s1.
What are the key properties of 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine?
1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine has a molecular weight of 183.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-ethyl-5-fluorocyclohex-3-en-1-yl]-N-methylethanimine is sourced from PubChem (CID 126545859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).