6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene

C13H22F2O — CID 175636548

IUPAC6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene
SMILESCCC12CCC(OC(C)C)C1C(F)(F)CC2
InChIInChI=1S/C13H22F2O/c1-4-12-6-5-10(16-9(2)3)11(12)13(14,15)8-7-12/h9-11H,4-8H2,1-3H3
InChIKeyLXYVCTKGACQTFJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP4.02
Rot. Bonds3

About 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene

6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene (PubChem CID 175636548) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene.

Molecular Properties

Compound Name6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene
PubChem CID175636548
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene
SMILESCCC12CCC(OC(C)C)C1C(F)(F)CC2
InChIInChI=1S/C13H22F2O/c1-4-12-6-5-10(16-9(2)3)11(12)13(14,15)8-7-12/h9-11H,4-8H2,1-3H3
InChIKeyLXYVCTKGACQTFJ-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315654
5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315657
5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315703
5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315942
2-fluoro-6a-(methoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 162736806
(2S,6aR)-2-fluoro-6a-(methoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 169992901
3a-Ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
CID 175636542
3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
CID 175636543
2-Fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
CID 175636544
5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
CID 175636545
(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]
CID 176623536
5-Ethoxy-4,4,6,6-tetramethyl-1,2,3,3a,5,6a-hexahydropentalene
CID 70370703

Frequently Asked Questions

What is the IUPAC name of 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene?
The IUPAC name of 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene (CID 175636548) is 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene.
What is the SMILES notation for 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene?
The canonical SMILES for 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene is CCC12CCC(OC(C)C)C1C(F)(F)CC2.
What is the InChIKey of 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene?
The InChIKey is LXYVCTKGACQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O/c1-4-12-6-5-10(16-9(2)3)11(12)13(14,15)8-7-12/h9-11H,4-8H2,1-3H3.
What are the key properties of 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene?
6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene has a molecular weight of 232.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene is sourced from PubChem (CID 175636548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).