7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene

C12H16F2O — CID 90128196

IUPAC7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
SMILESCC1=C(F)C(F)=C2OC(C)CCC2C1C
InChIInChI=1S/C12H16F2O/c1-6-4-5-9-7(2)8(3)10(13)11(14)12(9)15-6/h6-7,9H,4-5H2,1-3H3
InChIKeyAAJQOWMWUXLPBV-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.88
Rot. Bonds

About 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene (PubChem CID 90128196) has the molecular formula C12H16F2O and a molecular weight of 214.25 g/mol. Its IUPAC name is 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene.

Molecular Properties

Compound Name7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
PubChem CID90128196
Molecular FormulaC12H16F2O
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
SMILESCC1=C(F)C(F)=C2OC(C)CCC2C1C
InChIInChI=1S/C12H16F2O/c1-6-4-5-9-7(2)8(3)10(13)11(14)12(9)15-6/h6-7,9H,4-5H2,1-3H3
InChIKeyAAJQOWMWUXLPBV-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene?
The IUPAC name of 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene (CID 90128196) is 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene.
What is the SMILES notation for 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene?
The canonical SMILES for 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene is CC1=C(F)C(F)=C2OC(C)CCC2C1C.
What is the InChIKey of 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene?
The InChIKey is AAJQOWMWUXLPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O/c1-6-4-5-9-7(2)8(3)10(13)11(14)12(9)15-6/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene?
7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene has a molecular weight of 214.25 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene is sourced from PubChem (CID 90128196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).