(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane

C10H16F2O — CID 59638476

IUPAC(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC[C@]12CC(F)(F)[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H16F2O/c1-4-9-5-10(11,12)8(6(9)2)7(3)13-9/h6-8H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyMRZGVBXPECYVIK-RYPBNFRJSA-N
MW190.23 g/mol
LogP2.85
Rot. Bonds1

About (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane

(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 59638476) has the molecular formula C10H16F2O and a molecular weight of 190.23 g/mol. Its IUPAC name is (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane
PubChem CID59638476
Molecular FormulaC10H16F2O
Molecular Weight190.23 g/mol
Exact Mass190.12
IUPAC Name(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC[C@]12CC(F)(F)[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H16F2O/c1-4-9-5-10(11,12)8(6(9)2)7(3)13-9/h6-8H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyMRZGVBXPECYVIK-RYPBNFRJSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

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CID 91700767
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(5R,6aS)-1,5-dimethyl-3,3-bis(trifluoromethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan
CID 158796985
1-(Difluoromethoxy)-2,3-di(propan-2-yl)cyclopentane
CID 171756121
1-Ethyl-3-[(2-methylpropan-2-yl)oxymethyl]-2-(trifluoromethyl)cyclopentane
CID 173379763
1-(Difluoromethyl)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
CID 176865867
(1S,4R,7R)-1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 134901742
(1S,4R,7S)-1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 134981434
(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane
CID 15487078
CID 157793029
CID 157793029
CID 157793030
CID 157793030
CID 157793031
CID 157793031

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane (CID 59638476) is (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane is CC[C@]12CC(F)(F)[C@H]([C@H](C)O1)[C@H]2C.
What is the InChIKey of (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is MRZGVBXPECYVIK-RYPBNFRJSA-N. The full InChI is InChI=1S/C10H16F2O/c1-4-9-5-10(11,12)8(6(9)2)7(3)13-9/h6-8H,4-5H2,1-3H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane?
(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 190.23 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59638476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).