2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene

C21H26F2O — CID 71110246

IUPAC2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(C)(C)C=C(OC(F)(F)C2=CC(C)(C)C=C(C)C=C2)C=C1
InChIInChI=1S/C21H26F2O/c1-15-7-9-17(13-19(3,4)11-15)21(22,23)24-18-10-8-16(2)12-20(5,6)14-18/h7-14H,1-6H3
InChIKeyZCWWMERGVWCXTB-UHFFFAOYSA-N
MW332.43 g/mol
LogP6.49
Rot. Bonds3

About 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene

2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene (PubChem CID 71110246) has the molecular formula C21H26F2O and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene
PubChem CID71110246
Molecular FormulaC21H26F2O
Molecular Weight332.43 g/mol
Exact Mass332.20
IUPAC Name2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene
SMILESCC1=CC(C)(C)C=C(OC(F)(F)C2=CC(C)(C)C=C(C)C=C2)C=C1
InChIInChI=1S/C21H26F2O/c1-15-7-9-17(13-19(3,4)11-15)21(22,23)24-18-10-8-16(2)12-20(5,6)14-18/h7-14H,1-6H3
InChIKeyZCWWMERGVWCXTB-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene (CID 71110246) is 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene is CC1=CC(C)(C)C=C(OC(F)(F)C2=CC(C)(C)C=C(C)C=C2)C=C1.
What is the InChIKey of 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene?
The InChIKey is ZCWWMERGVWCXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O/c1-15-7-9-17(13-19(3,4)11-15)21(22,23)24-18-10-8-16(2)12-20(5,6)14-18/h7-14H,1-6H3.
What are the key properties of 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene?
2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene has a molecular weight of 332.43 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,3,5-trimethylcyclohepta-1,4,6-trien-1-yl)methoxy]-5,7,7-trimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 71110246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).