2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene

C10H12F6 — CID 89159384

IUPAC2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESFC(F)(F)C1CC2CC(C(F)(F)F)CC2C1
InChIInChI=1S/C10H12F6/c11-9(12,13)7-1-5-2-8(10(14,15)16)4-6(5)3-7/h5-8H,1-4H2
InChIKeyUTEPWWYGUJGPDB-UHFFFAOYSA-N
MW246.19 g/mol
LogP4.16
Rot. Bonds

About 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene

2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 89159384) has the molecular formula C10H12F6 and a molecular weight of 246.19 g/mol. Its IUPAC name is 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID89159384
Molecular FormulaC10H12F6
Molecular Weight246.19 g/mol
Exact Mass246.08
IUPAC Name2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESFC(F)(F)C1CC2CC(C(F)(F)F)CC2C1
InChIInChI=1S/C10H12F6/c11-9(12,13)7-1-5-2-8(10(14,15)16)4-6(5)3-7/h5-8H,1-4H2
InChIKeyUTEPWWYGUJGPDB-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 89159384) is 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene is FC(F)(F)C1CC2CC(C(F)(F)F)CC2C1.
What is the InChIKey of 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is UTEPWWYGUJGPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6/c11-9(12,13)7-1-5-2-8(10(14,15)16)4-6(5)3-7/h5-8H,1-4H2.
What are the key properties of 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 246.19 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 89159384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).