3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene

C8H12F2 — CID 175896210

IUPAC3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene
SMILESFC12CCCC1(F)CCC2
InChIInChI=1S/C8H12F2/c9-7-3-1-4-8(7,10)6-2-5-7/h1-6H2
InChIKeyFUMLIUWHMHOFBO-UHFFFAOYSA-N
MW146.18 g/mol
LogP2.77
Rot. Bonds

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

3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene (PubChem CID 175896210) has the molecular formula C8H12F2 and a molecular weight of 146.18 g/mol. Its IUPAC name is 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene.

Molecular Properties

Compound Name3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene
PubChem CID175896210
Molecular FormulaC8H12F2
Molecular Weight146.18 g/mol
Exact Mass146.09
IUPAC Name3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene
SMILESFC12CCCC1(F)CCC2
InChIInChI=1S/C8H12F2/c9-7-3-1-4-8(7,10)6-2-5-7/h1-6H2
InChIKeyFUMLIUWHMHOFBO-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.18
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 134406254
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1-iodo-1-(trifluoromethyl)cyclobutane
CID 129099757
cobalt;1,1-difluorocyclopropane
CID 143921033
1-(trifluoromethyl)cyclobutan-1-ol;hydrochloride
CID 153410019
2,6-dichloro-2,6-difluorocyclohexane-1,1-diol
CID 18970970
1-(1-fluorocyclobutyl)ethanethione
CID 170126982
1-[bromo(difluoro)methyl]cyclobutan-1-ol
CID 107140237
1-fluoro-1-methylcyclopropane
CID 18684623
methane;spiro[3.3]heptane
CID 142516352
1,1-bis(bromomethyl)cyclobutane
CID 12651155
1-fluoro-1-methylcycloheptane
CID 57055784

Frequently Asked Questions

What is the IUPAC name of 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene?
The IUPAC name of 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene (CID 175896210) is 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene.
What is the SMILES notation for 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene?
The canonical SMILES for 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene is FC12CCCC1(F)CCC2.
What is the InChIKey of 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene?
The InChIKey is FUMLIUWHMHOFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2/c9-7-3-1-4-8(7,10)6-2-5-7/h1-6H2.
What are the key properties of 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene?
3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene has a molecular weight of 146.18 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-difluoro-1,2,3,4,5,6-hexahydropentalene is sourced from PubChem (CID 175896210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).