4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene

C11H11F5O — CID 71083788

IUPAC4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene
SMILESCC1=CC2=C(CC1)C(F)(F)C(C(F)(F)F)OC2
InChIInChI=1S/C11H11F5O/c1-6-2-3-8-7(4-6)5-17-9(10(8,12)13)11(14,15)16/h4,9H,2-3,5H2,1H3
InChIKeyPJOOHIZJXRIFSK-UHFFFAOYSA-N
MW254.20 g/mol
LogP3.62
Rot. Bonds

About 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene

4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene (PubChem CID 71083788) has the molecular formula C11H11F5O and a molecular weight of 254.20 g/mol. Its IUPAC name is 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene.

Molecular Properties

Compound Name4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene
PubChem CID71083788
Molecular FormulaC11H11F5O
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene
SMILESCC1=CC2=C(CC1)C(F)(F)C(C(F)(F)F)OC2
InChIInChI=1S/C11H11F5O/c1-6-2-3-8-7(4-6)5-17-9(10(8,12)13)11(14,15)16/h4,9H,2-3,5H2,1H3
InChIKeyPJOOHIZJXRIFSK-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene?
The IUPAC name of 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene (CID 71083788) is 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene.
What is the SMILES notation for 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene?
The canonical SMILES for 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene is CC1=CC2=C(CC1)C(F)(F)C(C(F)(F)F)OC2.
What is the InChIKey of 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene?
The InChIKey is PJOOHIZJXRIFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5O/c1-6-2-3-8-7(4-6)5-17-9(10(8,12)13)11(14,15)16/h4,9H,2-3,5H2,1H3.
What are the key properties of 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene?
4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene has a molecular weight of 254.20 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene is sourced from PubChem (CID 71083788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).