3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

C13H11F4NO — CID 71462182

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESFc1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NO/c14-7-4-5-8(10(6-7)13(15,16)17)12-9-2-1-3-11(9)19-18-12/h4-6,9,11H,1-3H2
InChIKeyXPAHMFHAVXVGOH-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.75
Rot. Bonds1

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 71462182) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID71462182
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESFc1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NO/c14-7-4-5-8(10(6-7)13(15,16)17)12-9-2-1-3-11(9)19-18-12/h4-6,9,11H,1-3H2
InChIKeyXPAHMFHAVXVGOH-UHFFFAOYSA-N
XLogP3.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 71462182) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is Fc1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is XPAHMFHAVXVGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c14-7-4-5-8(10(6-7)13(15,16)17)12-9-2-1-3-11(9)19-18-12/h4-6,9,11H,1-3H2.
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 273.23 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 71462182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).