1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C14H13F4NO — CID 145232895

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC(c2cc(F)cc(C(F)(F)F)c2)C2CCCN12
InChIInChI=1S/C14H13F4NO/c15-10-5-8(4-9(6-10)14(16,17)18)11-7-13(20)19-3-1-2-12(11)19/h4-6,11-12H,1-3,7H2
InChIKeyNSCKRFFPVIPAHP-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.32
Rot. Bonds1

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one

1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 145232895) has the molecular formula C14H13F4NO and a molecular weight of 287.26 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID145232895
Molecular FormulaC14H13F4NO
Molecular Weight287.26 g/mol
Exact Mass287.09
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CC(c2cc(F)cc(C(F)(F)F)c2)C2CCCN12
InChIInChI=1S/C14H13F4NO/c15-10-5-8(4-9(6-10)14(16,17)18)11-7-13(20)19-3-1-2-12(11)19/h4-6,11-12H,1-3,7H2
InChIKeyNSCKRFFPVIPAHP-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 145232895) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CC(c2cc(F)cc(C(F)(F)F)c2)C2CCCN12.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is NSCKRFFPVIPAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO/c15-10-5-8(4-9(6-10)14(16,17)18)11-7-13(20)19-3-1-2-12(11)19/h4-6,11-12H,1-3,7H2.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 287.26 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 145232895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).