7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene

C9H10F2O — CID 142858180

IUPAC7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(OC(F)F)C=C1
InChIInChI=1S/C9H10F2O/c1-7-3-2-4-8(6-5-7)12-9(10)11/h2-6,8-9H,1H3
InChIKeyFFYCCVDKHNPGPB-UHFFFAOYSA-N
MW172.17 g/mol
LogP2.67
Rot. Bonds2

About 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene

7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene (PubChem CID 142858180) has the molecular formula C9H10F2O and a molecular weight of 172.17 g/mol. Its IUPAC name is 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene
PubChem CID142858180
Molecular FormulaC9H10F2O
Molecular Weight172.17 g/mol
Exact Mass172.07
IUPAC Name7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(OC(F)F)C=C1
InChIInChI=1S/C9H10F2O/c1-7-3-2-4-8(6-5-7)12-9(10)11/h2-6,8-9H,1H3
InChIKeyFFYCCVDKHNPGPB-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene (CID 142858180) is 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene is CC1=CC=CC(OC(F)F)C=C1.
What is the InChIKey of 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene?
The InChIKey is FFYCCVDKHNPGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O/c1-7-3-2-4-8(6-5-7)12-9(10)11/h2-6,8-9H,1H3.
What are the key properties of 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene?
7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene has a molecular weight of 172.17 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethoxy)-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142858180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).