3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene

C9H13FO — CID 175100749

IUPAC3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene
SMILESCOCCC1=CC(F)=CCC1
InChIInChI=1S/C9H13FO/c1-11-6-5-8-3-2-4-9(10)7-8/h4,7H,2-3,5-6H2,1H3
InChIKeySGMJNGBDJDYZFL-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.60
Rot. Bonds3

About 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene

3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene (PubChem CID 175100749) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene
PubChem CID175100749
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene
SMILESCOCCC1=CC(F)=CCC1
InChIInChI=1S/C9H13FO/c1-11-6-5-8-3-2-4-9(10)7-8/h4,7H,2-3,5-6H2,1H3
InChIKeySGMJNGBDJDYZFL-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene (CID 175100749) is 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene is COCCC1=CC(F)=CCC1.
What is the InChIKey of 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene?
The InChIKey is SGMJNGBDJDYZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-11-6-5-8-3-2-4-9(10)7-8/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene?
3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methoxyethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 175100749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).