2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene

C20H22F2O — CID 89308303

IUPAC2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene
SMILESC=Cc1cc(C)c(C(F)(F)Oc2cc(C)c(C)c(C)c2)c(C)c1
InChIInChI=1S/C20H22F2O/c1-7-17-8-14(4)19(15(5)9-17)20(21,22)23-18-10-12(2)16(6)13(3)11-18/h7-11H,1H2,2-6H3
InChIKeyZLNMBMSSSNAMRK-UHFFFAOYSA-N
MW316.39 g/mol
LogP6.00
Rot. Bonds4

About 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene

2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene (PubChem CID 89308303) has the molecular formula C20H22F2O and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene
PubChem CID89308303
Molecular FormulaC20H22F2O
Molecular Weight316.39 g/mol
Exact Mass316.16
IUPAC Name2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene
SMILESC=Cc1cc(C)c(C(F)(F)Oc2cc(C)c(C)c(C)c2)c(C)c1
InChIInChI=1S/C20H22F2O/c1-7-17-8-14(4)19(15(5)9-17)20(21,22)23-18-10-12(2)16(6)13(3)11-18/h7-11H,1H2,2-6H3
InChIKeyZLNMBMSSSNAMRK-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.39
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene?
The IUPAC name of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene (CID 89308303) is 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene is C=Cc1cc(C)c(C(F)(F)Oc2cc(C)c(C)c(C)c2)c(C)c1.
What is the InChIKey of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene?
The InChIKey is ZLNMBMSSSNAMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O/c1-7-17-8-14(4)19(15(5)9-17)20(21,22)23-18-10-12(2)16(6)13(3)11-18/h7-11H,1H2,2-6H3.
What are the key properties of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene?
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene has a molecular weight of 316.39 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-ethenyl-1,3-dimethylbenzene is sourced from PubChem (CID 89308303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).