4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene

C10H12F2O2 — CID 142904553

IUPAC4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene
SMILESCOC1=CCC(C)=CC=C1OC(F)F
InChIInChI=1S/C10H12F2O2/c1-7-3-5-8(13-2)9(6-4-7)14-10(11)12/h4-6,10H,3H2,1-2H3
InChIKeyNHJZXPOHAOCZEC-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.99
Rot. Bonds3

About 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene

4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene (PubChem CID 142904553) has the molecular formula C10H12F2O2 and a molecular weight of 202.20 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene
PubChem CID142904553
Molecular FormulaC10H12F2O2
Molecular Weight202.20 g/mol
Exact Mass202.08
IUPAC Name4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene
SMILESCOC1=CCC(C)=CC=C1OC(F)F
InChIInChI=1S/C10H12F2O2/c1-7-3-5-8(13-2)9(6-4-7)14-10(11)12/h4-6,10H,3H2,1-2H3
InChIKeyNHJZXPOHAOCZEC-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene (CID 142904553) is 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene is COC1=CCC(C)=CC=C1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene?
The InChIKey is NHJZXPOHAOCZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2/c1-7-3-5-8(13-2)9(6-4-7)14-10(11)12/h4-6,10H,3H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene?
4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene has a molecular weight of 202.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142904553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).