2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine

C11H16FN — CID 67831795

IUPAC2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine
SMILESCCCCC/N=C1\CC=CC=C1F
InChIInChI=1S/C11H16FN/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h4-5,7H,2-3,6,8-9H2,1H3/b13-11+
InChIKeyZDSSMRQTEMGBOX-ACCUITESSA-N
MW181.25 g/mol
LogP3.43
Rot. Bonds4

About 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine

2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine (PubChem CID 67831795) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine
PubChem CID67831795
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine
SMILESCCCCC/N=C1\CC=CC=C1F
InChIInChI=1S/C11H16FN/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h4-5,7H,2-3,6,8-9H2,1H3/b13-11+
InChIKeyZDSSMRQTEMGBOX-ACCUITESSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine (CID 67831795) is 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine is CCCCC/N=C1\CC=CC=C1F.
What is the InChIKey of 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine?
The InChIKey is ZDSSMRQTEMGBOX-ACCUITESSA-N. The full InChI is InChI=1S/C11H16FN/c1-2-3-6-9-13-11-8-5-4-7-10(11)12/h4-5,7H,2-3,6,8-9H2,1H3/b13-11+.
What are the key properties of 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine?
2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine has a molecular weight of 181.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 67831795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).