5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene

C9H13FO — CID 89153602

IUPAC5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene
SMILESCCOC1C=CC=C(CF)C1
InChIInChI=1S/C9H13FO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-5,9H,2,6-7H2,1H3
InChIKeyRWTCLIIYRHYQFQ-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.25
Rot. Bonds3

About 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene

5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene (PubChem CID 89153602) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene
PubChem CID89153602
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene
SMILESCCOC1C=CC=C(CF)C1
InChIInChI=1S/C9H13FO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-5,9H,2,6-7H2,1H3
InChIKeyRWTCLIIYRHYQFQ-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-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene (CID 89153602) is 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene is CCOC1C=CC=C(CF)C1.
What is the InChIKey of 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RWTCLIIYRHYQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-5,9H,2,6-7H2,1H3.
What are the key properties of 5-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene?
5-ethoxy-1-(fluoromethyl)cyclohexa-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-ethoxy-1-(fluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89153602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).