3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

C15H15F4NO — CID 71456786

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESFc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F4NO/c16-9-6-7-10(12(8-9)15(17,18)19)14-11-4-2-1-3-5-13(11)21-20-14/h6-8,11,13H,1-5H2
InChIKeyQPYQMDMYSOQRFO-UHFFFAOYSA-N
MW301.28 g/mol
LogP4.53
Rot. Bonds1

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole

3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (PubChem CID 71456786) has the molecular formula C15H15F4NO and a molecular weight of 301.28 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
PubChem CID71456786
Molecular FormulaC15H15F4NO
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
SMILESFc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F4NO/c16-9-6-7-10(12(8-9)15(17,18)19)14-11-4-2-1-3-5-13(11)21-20-14/h6-8,11,13H,1-5H2
InChIKeyQPYQMDMYSOQRFO-UHFFFAOYSA-N
XLogP4.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 54.53
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]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole (CID 71456786) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is Fc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
The InChIKey is QPYQMDMYSOQRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO/c16-9-6-7-10(12(8-9)15(17,18)19)14-11-4-2-1-3-5-13(11)21-20-14/h6-8,11,13H,1-5H2.
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole has a molecular weight of 301.28 g/mol, XLogP of 4.53, 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]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 71456786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).