7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

C13H9F6NO2 — CID 90238912

IUPAC7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESO=C1NC2(CC2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H9F6NO2/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-11(1-2-11)20-10(21)22-9/h3-5,9H,1-2H2,(H,20,21)
InChIKeyARCLHXFANZDONC-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.04
Rot. Bonds1

About 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (PubChem CID 90238912) has the molecular formula C13H9F6NO2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
PubChem CID90238912
Molecular FormulaC13H9F6NO2
Molecular Weight325.21 g/mol
Exact Mass325.05
IUPAC Name7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESO=C1NC2(CC2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H9F6NO2/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-11(1-2-11)20-10(21)22-9/h3-5,9H,1-2H2,(H,20,21)
InChIKeyARCLHXFANZDONC-UHFFFAOYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(7S)-7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
CID 90248687
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 171183721
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187555
5-[3-methyl-5-(trifluoromethyl)phenyl]-6-oxaspiro[3.4]octan-7-one
CID 148685225
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88969475
(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
CID 90248790
5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 13092013
(5S)-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 97000628
5-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-2-one
CID 88580189
(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118602022
(4S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691968
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methylimidazolidin-4-one
CID 97325512

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (CID 90238912) is 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is O=C1NC2(CC2)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O1.
What is the InChIKey of 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The InChIKey is ARCLHXFANZDONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO2/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)9-11(1-2-11)20-10(21)22-9/h3-5,9H,1-2H2,(H,20,21).
What are the key properties of 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one has a molecular weight of 325.21 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 90238912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).