5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine

C13H22FN — CID 155135133

IUPAC5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine
SMILESCCC1CC=CC(F)=C1CCCCCN
InChIInChI=1S/C13H22FN/c1-2-11-7-6-9-13(14)12(11)8-4-3-5-10-15/h6,9,11H,2-5,7-8,10,15H2,1H3
InChIKeyZOYJSUWLIJQQOE-UHFFFAOYSA-N
MW211.32 g/mol
LogP3.72
Rot. Bonds6

About 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine

5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine (PubChem CID 155135133) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine.

Molecular Properties

Compound Name5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine
PubChem CID155135133
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine
SMILESCCC1CC=CC(F)=C1CCCCCN
InChIInChI=1S/C13H22FN/c1-2-11-7-6-9-13(14)12(11)8-4-3-5-10-15/h6,9,11H,2-5,7-8,10,15H2,1H3
InChIKeyZOYJSUWLIJQQOE-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine?
The IUPAC name of 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine (CID 155135133) is 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine.
What is the SMILES notation for 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine?
The canonical SMILES for 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine is CCC1CC=CC(F)=C1CCCCCN.
What is the InChIKey of 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine?
The InChIKey is ZOYJSUWLIJQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN/c1-2-11-7-6-9-13(14)12(11)8-4-3-5-10-15/h6,9,11H,2-5,7-8,10,15H2,1H3.
What are the key properties of 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine?
5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine has a molecular weight of 211.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-2-fluorocyclohexa-1,3-dien-1-yl)pentan-1-amine is sourced from PubChem (CID 155135133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).