5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene

C11H13F — CID 89177372

IUPAC5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(C(C)F)C=C1
InChIInChI=1S/C11H13F/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-7,9,11H,8H2,1-2H3
InChIKeyGMOMNWFUOOCWDH-UHFFFAOYSA-N
MW164.22 g/mol
LogP2.87
Rot. Bonds1

About 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene

5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene (PubChem CID 89177372) has the molecular formula C11H13F and a molecular weight of 164.22 g/mol. Its IUPAC name is 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
PubChem CID89177372
Molecular FormulaC11H13F
Molecular Weight164.22 g/mol
Exact Mass164.10
IUPAC Name5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(C(C)F)C=C1
InChIInChI=1S/C11H13F/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-7,9,11H,8H2,1-2H3
InChIKeyGMOMNWFUOOCWDH-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The IUPAC name of 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene (CID 89177372) is 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The canonical SMILES for 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene is CC#CC1=CCC(C(C)F)C=C1.
What is the InChIKey of 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The InChIKey is GMOMNWFUOOCWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-7,9,11H,8H2,1-2H3.
What are the key properties of 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene has a molecular weight of 164.22 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene is sourced from PubChem (CID 89177372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).