5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene

C9H13FO — CID 126554345

IUPAC5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(OCCF)C=C1
InChIInChI=1S/C9H13FO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-4,9H,5-7H2,1H3
InChIKeyPVTQCINZOABPHS-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.25
Rot. Bonds3

About 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene

5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene (PubChem CID 126554345) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene
PubChem CID126554345
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene
SMILESCC1=CCC(OCCF)C=C1
InChIInChI=1S/C9H13FO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-4,9H,5-7H2,1H3
InChIKeyPVTQCINZOABPHS-UHFFFAOYSA-N
XLogP2.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene (CID 126554345) is 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene is CC1=CCC(OCCF)C=C1.
What is the InChIKey of 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene?
The InChIKey is PVTQCINZOABPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-8-2-4-9(5-3-8)11-7-6-10/h2-4,9H,5-7H2,1H3.
What are the key properties of 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene?
5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroethoxy)-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 126554345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).