1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene

C89H98F16O8 — CID 157441627

IUPAC1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene
SMILESCc1ccc2c(c1)C(F)(F)OC(C)(F)C2.Cc1ccc2c(c1)C(F)(F)OC(C)(F)C2(F)F.Cc1ccc2c(c1)C(F)(F)OC(C)C2.Cc1ccc2c(c1)COC(C)(F)C2.Cc1ccc2c(c1)COC(C)(F)C2(F)F.Cc1ccc2c(c1)COC(C)C2.Cc1ccc2c(c1)COC(C)C2(F)F.Cc1ccc2c(c1)COC(C)C2C
InChIInChI=1S/C12H16O.C11H9F5O.2C11H11F3O.2C11H12F2O.C11H13FO.C11H14O/c1-8-4-5-12-9(2)10(3)13-7-11(12)6-8;1-6-3-4-7-8(5-6)11(15,16)17-9(2,12)10(7,13)14;1-7-3-4-9-8(5-7)6-15-10(2,12)11(9,13)14;1-7-3-4-8-6-10(2,12)15-11(13,14)9(8)5-7;1-7-3-4-10-9(5-7)6-14-8(2)11(10,12)13;1-7-3-4-9-6-8(2)14-11(12,13)10(9)5-7;1-8-3-4-9-6-11(2,12)13-7-10(9)5-8;1-8-3-4-10-6-9(2)12-7-11(10)5-8/h4-6,9-10H,7H2,1-3H3;3-5H,1-2H3;2*3-5H,6H2,1-2H3;2*3-5,8H,6H2,1-2H3;3-5H,6-7H2,1-2H3;3-5,9H,6-7H2,1-2H3
InChIKeyBRSZAMZHROPZGV-UHFFFAOYSA-N
MW1599.72 g/mol
LogP24.70
Rot. Bonds

About 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene

1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene (PubChem CID 157441627) has the molecular formula C89H98F16O8 and a molecular weight of 1599.72 g/mol. Its IUPAC name is 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene
PubChem CID157441627
Molecular FormulaC89H98F16O8
Molecular Weight1599.72 g/mol
Exact Mass1598.70
IUPAC Name1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene
SMILESCc1ccc2c(c1)C(F)(F)OC(C)(F)C2.Cc1ccc2c(c1)C(F)(F)OC(C)(F)C2(F)F.Cc1ccc2c(c1)C(F)(F)OC(C)C2.Cc1ccc2c(c1)COC(C)(F)C2.Cc1ccc2c(c1)COC(C)(F)C2(F)F.Cc1ccc2c(c1)COC(C)C2.Cc1ccc2c(c1)COC(C)C2(F)F.Cc1ccc2c(c1)COC(C)C2C
InChIInChI=1S/C12H16O.C11H9F5O.2C11H11F3O.2C11H12F2O.C11H13FO.C11H14O/c1-8-4-5-12-9(2)10(3)13-7-11(12)6-8;1-6-3-4-7-8(5-6)11(15,16)17-9(2,12)10(7,13)14;1-7-3-4-9-8(5-7)6-15-10(2,12)11(9,13)14;1-7-3-4-8-6-10(2,12)15-11(13,14)9(8)5-7;1-7-3-4-10-9(5-7)6-14-8(2)11(10,12)13;1-7-3-4-9-6-8(2)14-11(12,13)10(9)5-7;1-8-3-4-9-6-11(2,12)13-7-10(9)5-8;1-8-3-4-10-6-9(2)12-7-11(10)5-8/h4-6,9-10H,7H2,1-3H3;3-5H,1-2H3;2*3-5H,6H2,1-2H3;2*3-5,8H,6H2,1-2H3;3-5H,6-7H2,1-2H3;3-5,9H,6-7H2,1-2H3
InChIKeyBRSZAMZHROPZGV-UHFFFAOYSA-N
XLogP24.70
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001599.72
LogP ≤ 524.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene with MolForge

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Related Compounds

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2,2-difluoro-5-methyl-1,3-dihydroindene
CID 138628579
5-methyl-1-propan-2-yl-1,3-dihydro-2-benzofuran
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3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine
CID 115062952
2-bromo-1-(2,2-difluorocyclopropyl)-4-methylbenzene
CID 126643978
1,5-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 23051143
1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;2,5-dimethyl-2,3-dihydro-1H-indene;2,5-dimethyloxolane;methane;1,4-xylene
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6-methylspiro[1H-2-benzofuran-3,4'-piperidine];hydrochloride
CID 69267820

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene (CID 157441627) is 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene is Cc1ccc2c(c1)C(F)(F)OC(C)(F)C2.Cc1ccc2c(c1)C(F)(F)OC(C)(F)C2(F)F.Cc1ccc2c(c1)C(F)(F)OC(C)C2.Cc1ccc2c(c1)COC(C)(F)C2.Cc1ccc2c(c1)COC(C)(F)C2(F)F.Cc1ccc2c(c1)COC(C)C2.Cc1ccc2c(c1)COC(C)C2(F)F.Cc1ccc2c(c1)COC(C)C2C.
What is the InChIKey of 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene?
The InChIKey is BRSZAMZHROPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C11H9F5O.2C11H11F3O.2C11H12F2O.C11H13FO.C11H14O/c1-8-4-5-12-9(2)10(3)13-7-11(12)6-8;1-6-3-4-7-8(5-6)11(15,16)17-9(2,12)10(7,13)14;1-7-3-4-9-8(5-7)6-15-10(2,12)11(9,13)14;1-7-3-4-8-6-10(2,12)15-11(13,14)9(8)5-7;1-7-3-4-10-9(5-7)6-14-8(2)11(10,12)13;1-7-3-4-9-6-8(2)14-11(12,13)10(9)5-7;1-8-3-4-9-6-11(2,12)13-7-10(9)5-8;1-8-3-4-10-6-9(2)12-7-11(10)5-8/h4-6,9-10H,7H2,1-3H3;3-5H,1-2H3;2*3-5H,6H2,1-2H3;2*3-5,8H,6H2,1-2H3;3-5H,6-7H2,1-2H3;3-5,9H,6-7H2,1-2H3.
What are the key properties of 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene?
1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene has a molecular weight of 1599.72 g/mol, XLogP of 24.70, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3,7-dimethyl-3,4-dihydroisochromene;4,4-difluoro-3,7-dimethyl-1,3-dihydroisochromene;3,7-dimethyl-3,4-dihydro-1H-isochromene;3-fluoro-3,7-dimethyl-1,4-dihydroisochromene;1,1,3,4,4-pentafluoro-3,7-dimethylisochromene;1,1,3-trifluoro-3,7-dimethyl-4H-isochromene;3,4,4-trifluoro-3,7-dimethyl-1H-isochromene;3,4,7-trimethyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 157441627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).