(3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine

C9H12FN — CID 130413091

IUPAC(3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine
SMILESCCN1/C=C\C=C/C(F)=C\C1
InChIInChI=1S/C9H12FN/c1-2-11-7-4-3-5-9(10)6-8-11/h3-7H,2,8H2,1H3/b5-3-,7-4-,9-6+
InChIKeyKOBQRHFLPNSNOX-OAWLQEHTSA-N
MW153.20 g/mol
LogP2.25
Rot. Bonds1

About (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine

(3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine (PubChem CID 130413091) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine.

Molecular Properties

Compound Name(3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine
PubChem CID130413091
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name(3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine
SMILESCCN1/C=C\C=C/C(F)=C\C1
InChIInChI=1S/C9H12FN/c1-2-11-7-4-3-5-9(10)6-8-11/h3-7H,2,8H2,1H3/b5-3-,7-4-,9-6+
InChIKeyKOBQRHFLPNSNOX-OAWLQEHTSA-N
XLogP2.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine?
The IUPAC name of (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine (CID 130413091) is (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine.
What is the SMILES notation for (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine?
The canonical SMILES for (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine is CCN1/C=C\C=C/C(F)=C\C1.
What is the InChIKey of (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine?
The InChIKey is KOBQRHFLPNSNOX-OAWLQEHTSA-N. The full InChI is InChI=1S/C9H12FN/c1-2-11-7-4-3-5-9(10)6-8-11/h3-7H,2,8H2,1H3/b5-3-,7-4-,9-6+.
What are the key properties of (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine?
(3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine has a molecular weight of 153.20 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z)-1-ethyl-4-fluoro-2H-azocine is sourced from PubChem (CID 130413091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).