2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene

C11H16F2O — CID 70837499

IUPAC2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene
SMILESCC1=CCC2CC(C)C(F)(F)OC2C1
InChIInChI=1S/C11H16F2O/c1-7-3-4-9-6-8(2)11(12,13)14-10(9)5-7/h3,8-10H,4-6H2,1-2H3
InChIKeyYNGRHKUCZVMPAU-UHFFFAOYSA-N
MW202.24 g/mol
LogP3.36
Rot. Bonds

About 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene

2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene (PubChem CID 70837499) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene.

Molecular Properties

Compound Name2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene
PubChem CID70837499
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene
SMILESCC1=CCC2CC(C)C(F)(F)OC2C1
InChIInChI=1S/C11H16F2O/c1-7-3-4-9-6-8(2)11(12,13)14-10(9)5-7/h3,8-10H,4-6H2,1-2H3
InChIKeyYNGRHKUCZVMPAU-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene?
The IUPAC name of 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene (CID 70837499) is 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene.
What is the SMILES notation for 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene?
The canonical SMILES for 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene is CC1=CCC2CC(C)C(F)(F)OC2C1.
What is the InChIKey of 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene?
The InChIKey is YNGRHKUCZVMPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O/c1-7-3-4-9-6-8(2)11(12,13)14-10(9)5-7/h3,8-10H,4-6H2,1-2H3.
What are the key properties of 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene?
2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene has a molecular weight of 202.24 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3,7-dimethyl-3,4,4a,5,8,8a-hexahydrochromene is sourced from PubChem (CID 70837499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).