4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole

C8H11F2NO — CID 123171087

IUPAC4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
SMILESCC1=NOC2C(C)CC(F)(F)C12
InChIInChI=1S/C8H11F2NO/c1-4-3-8(9,10)6-5(2)11-12-7(4)6/h4,6-7H,3H2,1-2H3
InChIKeyTYBXGVLOINRKEQ-UHFFFAOYSA-N
MW175.18 g/mol
LogP2.05
Rot. Bonds

About 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole

4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole (PubChem CID 123171087) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
PubChem CID123171087
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
SMILESCC1=NOC2C(C)CC(F)(F)C12
InChIInChI=1S/C8H11F2NO/c1-4-3-8(9,10)6-5(2)11-12-7(4)6/h4,6-7H,3H2,1-2H3
InChIKeyTYBXGVLOINRKEQ-UHFFFAOYSA-N
XLogP2.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The IUPAC name of 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole (CID 123171087) is 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole.
What is the SMILES notation for 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The canonical SMILES for 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole is CC1=NOC2C(C)CC(F)(F)C12.
What is the InChIKey of 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
The InChIKey is TYBXGVLOINRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-4-3-8(9,10)6-5(2)11-12-7(4)6/h4,6-7H,3H2,1-2H3.
What are the key properties of 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole?
4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole has a molecular weight of 175.18 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,6-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole is sourced from PubChem (CID 123171087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).