5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene

C9H11FO2 — CID 143235159

IUPAC5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene
SMILESCOC1=CC=C(OC)C(F)=CC1
InChIInChI=1S/C9H11FO2/c1-11-7-3-5-8(10)9(12-2)6-4-7/h4-6H,3H2,1-2H3
InChIKeyXMZZYGBLARBJMG-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.30
Rot. Bonds2

About 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene

5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene (PubChem CID 143235159) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene
PubChem CID143235159
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene
SMILESCOC1=CC=C(OC)C(F)=CC1
InChIInChI=1S/C9H11FO2/c1-11-7-3-5-8(10)9(12-2)6-4-7/h4-6H,3H2,1-2H3
InChIKeyXMZZYGBLARBJMG-UHFFFAOYSA-N
XLogP2.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene?
The IUPAC name of 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene (CID 143235159) is 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene?
The canonical SMILES for 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene is COC1=CC=C(OC)C(F)=CC1.
What is the InChIKey of 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene?
The InChIKey is XMZZYGBLARBJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-11-7-3-5-8(10)9(12-2)6-4-7/h4-6H,3H2,1-2H3.
What are the key properties of 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene?
5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene has a molecular weight of 170.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,4-dimethoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 143235159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).