5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C11H19FO — CID 89259537

IUPAC5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCC1CC(F)C2CC(C)OCC2C1
InChIInChI=1S/C11H19FO/c1-7-3-9-6-13-8(2)5-10(9)11(12)4-7/h7-11H,3-6H2,1-2H3
InChIKeyVDMPCKUEBNXKOV-UHFFFAOYSA-N
MW186.27 g/mol
LogP2.80
Rot. Bonds

About 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 89259537) has the molecular formula C11H19FO and a molecular weight of 186.27 g/mol. Its IUPAC name is 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID89259537
Molecular FormulaC11H19FO
Molecular Weight186.27 g/mol
Exact Mass186.14
IUPAC Name5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCC1CC(F)C2CC(C)OCC2C1
InChIInChI=1S/C11H19FO/c1-7-3-9-6-13-8(2)5-10(9)11(12)4-7/h7-11H,3-6H2,1-2H3
InChIKeyVDMPCKUEBNXKOV-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene with MolForge

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Related Compounds

4-Ethyl-trans-3-oxabicyclo[4,4,0]decane
CID 587014
(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154713783
(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154716801
2,2-Difluoro-3-methyl-6-[2-(4-methylcyclohexyl)ethyl]oxane
CID 54360002
2-[4-(Fluoromethyl)cyclohexyl]-5-methyloxane
CID 57757399
4,7-difluoro-3,8-dimethyl-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 59745721
2-(fluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 66974845
(2S,8aS)-6-fluoro-2-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 68177596
2-Methyl-5-[4-(trifluoromethyl)cyclohexyl]oxane
CID 68320859
2-(Fluoromethyl)-5-(4-methylcyclohexyl)oxane
CID 70875693
2-(3-Fluoro-4-methylcyclohexyl)-5-methyloxane
CID 70965545
2-(3,5-Difluoro-4-methylcyclohexyl)-5-methyloxane
CID 70965547

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 89259537) is 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is CC1CC(F)C2CC(C)OCC2C1.
What is the InChIKey of 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is VDMPCKUEBNXKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO/c1-7-3-9-6-13-8(2)5-10(9)11(12)4-7/h7-11H,3-6H2,1-2H3.
What are the key properties of 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 186.27 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 89259537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).