(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine

C9H12FN — CID 131982769

IUPAC(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine
SMILESC/C1=N/C=C(F)\C=C/C[C@@H]1C
InChIInChI=1S/C9H12FN/c1-7-4-3-5-9(10)6-11-8(7)2/h3,5-7H,4H2,1-2H3/b5-3-,9-6+,11-8-/t7-/m0/s1
InChIKeyIQGHVDSFSSRGFN-VRMZEAGDSA-N
MW153.20 g/mol
LogP2.85
Rot. Bonds

About (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine

(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine (PubChem CID 131982769) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine.

Molecular Properties

Compound Name(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine
PubChem CID131982769
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine
SMILESC/C1=N/C=C(F)\C=C/C[C@@H]1C
InChIInChI=1S/C9H12FN/c1-7-4-3-5-9(10)6-11-8(7)2/h3,5-7H,4H2,1-2H3/b5-3-,9-6+,11-8-/t7-/m0/s1
InChIKeyIQGHVDSFSSRGFN-VRMZEAGDSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine?
The IUPAC name of (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine (CID 131982769) is (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine.
What is the SMILES notation for (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine?
The canonical SMILES for (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine is C/C1=N/C=C(F)\C=C/C[C@@H]1C.
What is the InChIKey of (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine?
The InChIKey is IQGHVDSFSSRGFN-VRMZEAGDSA-N. The full InChI is InChI=1S/C9H12FN/c1-7-4-3-5-9(10)6-11-8(7)2/h3,5-7H,4H2,1-2H3/b5-3-,9-6+,11-8-/t7-/m0/s1.
What are the key properties of (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine?
(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine has a molecular weight of 153.20 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine is sourced from PubChem (CID 131982769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).