(3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane

C10H18FN — CID 166696926

IUPAC(3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane
SMILESC=C[C@@H]1CN(C)CCC[C@]1(C)F
InChIInChI=1S/C10H18FN/c1-4-9-8-12(3)7-5-6-10(9,2)11/h4,9H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyHRJKRXDWBWDEDH-ZJUUUORDSA-N
MW171.26 g/mol
LogP2.24
Rot. Bonds1

About (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane

(3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane (PubChem CID 166696926) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane.

Molecular Properties

Compound Name(3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane
PubChem CID166696926
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name(3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane
SMILESC=C[C@@H]1CN(C)CCC[C@]1(C)F
InChIInChI=1S/C10H18FN/c1-4-9-8-12(3)7-5-6-10(9,2)11/h4,9H,1,5-8H2,2-3H3/t9-,10+/m1/s1
InChIKeyHRJKRXDWBWDEDH-ZJUUUORDSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane?
The IUPAC name of (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane (CID 166696926) is (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane.
What is the SMILES notation for (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane?
The canonical SMILES for (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane is C=C[C@@H]1CN(C)CCC[C@]1(C)F.
What is the InChIKey of (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane?
The InChIKey is HRJKRXDWBWDEDH-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H18FN/c1-4-9-8-12(3)7-5-6-10(9,2)11/h4,9H,1,5-8H2,2-3H3/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane?
(3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane has a molecular weight of 171.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethenyl-4-fluoro-1,4-dimethylazepane is sourced from PubChem (CID 166696926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).