1-(2-fluoroethyl)-4-pent-4-enylcyclohexane

C13H23F — CID 18343979

IUPAC1-(2-fluoroethyl)-4-pent-4-enylcyclohexane
SMILESC=CCCCC1CCC(CCF)CC1
InChIInChI=1S/C13H23F/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h2,12-13H,1,3-11H2
InChIKeyBAHTWRKJIFUSIX-UHFFFAOYSA-N
MW198.32 g/mol
LogP4.51
Rot. Bonds6

About 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane

1-(2-fluoroethyl)-4-pent-4-enylcyclohexane (PubChem CID 18343979) has the molecular formula C13H23F and a molecular weight of 198.32 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-pent-4-enylcyclohexane
PubChem CID18343979
Molecular FormulaC13H23F
Molecular Weight198.32 g/mol
Exact Mass198.18
IUPAC Name1-(2-fluoroethyl)-4-pent-4-enylcyclohexane
SMILESC=CCCCC1CCC(CCF)CC1
InChIInChI=1S/C13H23F/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h2,12-13H,1,3-11H2
InChIKeyBAHTWRKJIFUSIX-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane?
The IUPAC name of 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane (CID 18343979) is 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane.
What is the SMILES notation for 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane?
The canonical SMILES for 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane is C=CCCCC1CCC(CCF)CC1.
What is the InChIKey of 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane?
The InChIKey is BAHTWRKJIFUSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14/h2,12-13H,1,3-11H2.
What are the key properties of 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane?
1-(2-fluoroethyl)-4-pent-4-enylcyclohexane has a molecular weight of 198.32 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-pent-4-enylcyclohexane is sourced from PubChem (CID 18343979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).