2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione

C10H10F2O5 — CID 15365725

IUPAC2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(F)F)=C(OC)C1=O
InChIInChI=1S/C10H10F2O5/c1-15-7-4(10(11)12)5(13)8(16-2)9(17-3)6(7)14/h10H,1-3H3
InChIKeyZWUIOHMRXRXKEA-UHFFFAOYSA-N
MW248.18 g/mol
LogP0.81
Rot. Bonds4

About 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione

2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 15365725) has the molecular formula C10H10F2O5 and a molecular weight of 248.18 g/mol. Its IUPAC name is 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID15365725
Molecular FormulaC10H10F2O5
Molecular Weight248.18 g/mol
Exact Mass248.05
IUPAC Name2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(F)F)=C(OC)C1=O
InChIInChI=1S/C10H10F2O5/c1-15-7-4(10(11)12)5(13)8(16-2)9(17-3)6(7)14/h10H,1-3H3
InChIKeyZWUIOHMRXRXKEA-UHFFFAOYSA-N
XLogP0.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione (CID 15365725) is 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(F)F)=C(OC)C1=O.
What is the InChIKey of 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZWUIOHMRXRXKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5/c1-15-7-4(10(11)12)5(13)8(16-2)9(17-3)6(7)14/h10H,1-3H3.
What are the key properties of 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione?
2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.18 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3,5,6-trimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15365725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).