7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene

C12H16F2O — CID 145333309

IUPAC7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene
SMILESCC1=CC2CCC(C)OC2(C)C(F)=C1F
InChIInChI=1S/C12H16F2O/c1-7-6-9-5-4-8(2)15-12(9,3)11(14)10(7)13/h6,8-9H,4-5H2,1-3H3
InChIKeyQCYNTSMPMFGUHT-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.67
Rot. Bonds

About 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene

7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene (PubChem CID 145333309) has the molecular formula C12H16F2O and a molecular weight of 214.25 g/mol. Its IUPAC name is 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene.

Molecular Properties

Compound Name7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene
PubChem CID145333309
Molecular FormulaC12H16F2O
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene
SMILESCC1=CC2CCC(C)OC2(C)C(F)=C1F
InChIInChI=1S/C12H16F2O/c1-7-6-9-5-4-8(2)15-12(9,3)11(14)10(7)13/h6,8-9H,4-5H2,1-3H3
InChIKeyQCYNTSMPMFGUHT-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6,8,9-Trimethyl-4-(1-propen-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CID 5757844
(8aS)-8a-ethyl-2,7,8-trimethyl-2,3,4,8-tetrahydrochromene
CID 129151706
7,8-difluoro-2,6-dimethyl-3,4,4a,8a-tetrahydro-2H-chromene
CID 58234123
2-ethyl-6-fluoro-3,4,4a,8a-tetrahydro-2H-chromene
CID 58787098
6-Fluoro-4-methylidene-2,3,4a,8a-tetrahydrochromene
CID 70305231
1-[1-(2-Ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
CID 70950800
9-fluoro-3,8-dimethyl-3,4,4a,5,6,9,10,10b-octahydro-2H-benzo[h]chromene
CID 71170261
(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene
CID 90392787
(2R)-2-butan-2-yl-6-fluoro-3,4,4a,8a-tetrahydro-2H-chromene
CID 164141580
6-(2,2-difluoroethyl)-3,4,4a,8a-tetrahydro-2H-chromene
CID 166655283
2-[4-[Difluoro-(3,4,5-trifluorocyclohex-2-en-1-yl)oxymethyl]-3,5-difluorocyclopent-2-en-1-yl]-1,3-difluoro-5-(2-fluoro-4-methylcyclohex-2-en-1-yl)cyclohexa-1,3-diene
CID 162563226
(4S)-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4,4a,8a-tetrahydrochromen-4-ol
CID 162565706

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene?
The IUPAC name of 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene (CID 145333309) is 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene.
What is the SMILES notation for 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene?
The canonical SMILES for 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene is CC1=CC2CCC(C)OC2(C)C(F)=C1F.
What is the InChIKey of 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene?
The InChIKey is QCYNTSMPMFGUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O/c1-7-6-9-5-4-8(2)15-12(9,3)11(14)10(7)13/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene?
7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene has a molecular weight of 214.25 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2,6,8a-trimethyl-2,3,4,4a-tetrahydrochromene is sourced from PubChem (CID 145333309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).