5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene

C9H13FO3 — CID 150075433

IUPAC5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(F)(OC)CC(OC)=C1
InChIInChI=1S/C9H13FO3/c1-11-7-4-8(12-2)6-9(10,5-7)13-3/h4-5H,6H2,1-3H3
InChIKeyDQDXDKWIWNFLIC-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.76
Rot. Bonds3

About 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene

5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene (PubChem CID 150075433) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene
PubChem CID150075433
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene
SMILESCOC1=CC(F)(OC)CC(OC)=C1
InChIInChI=1S/C9H13FO3/c1-11-7-4-8(12-2)6-9(10,5-7)13-3/h4-5H,6H2,1-3H3
InChIKeyDQDXDKWIWNFLIC-UHFFFAOYSA-N
XLogP1.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene (CID 150075433) is 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene is COC1=CC(F)(OC)CC(OC)=C1.
What is the InChIKey of 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene?
The InChIKey is DQDXDKWIWNFLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-11-7-4-8(12-2)6-9(10,5-7)13-3/h4-5H,6H2,1-3H3.
What are the key properties of 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene?
5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene has a molecular weight of 188.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3,5-trimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 150075433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).