5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

C13H10F3NO3 — CID 102408872

IUPAC5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESO=C(O)C1OC(c2ccc(C(F)(F)F)cc2)=NC12CC2
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)8-3-1-7(2-4-8)10-17-12(5-6-12)9(20-10)11(18)19/h1-4,9H,5-6H2,(H,18,19)
InChIKeyOLOFEWFUJWFLAK-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.47
Rot. Bonds2

About 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (PubChem CID 102408872) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
PubChem CID102408872
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESO=C(O)C1OC(c2ccc(C(F)(F)F)cc2)=NC12CC2
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)8-3-1-7(2-4-8)10-17-12(5-6-12)9(20-10)11(18)19/h1-4,9H,5-6H2,(H,18,19)
InChIKeyOLOFEWFUJWFLAK-UHFFFAOYSA-N
XLogP2.47
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-Chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 6620963
4-Hydroxy-2-phenyl-4-trifluoromethyl-4,5-dihydro-oxazole-5-carboxylic acid ethyl ester
CID 67536582
2-Propan-2-yloxy-3-[5-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]propanoic acid
CID 141057066
Methyl 5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10753120
Methyl 2-ethyl-5-(3-fluorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10802476
2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84780404
2-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84780405
2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84780406
Methyl 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 102408870
2-[3-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060685
2-[2-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060723
2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060759

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (CID 102408872) is 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is O=C(O)C1OC(c2ccc(C(F)(F)F)cc2)=NC12CC2.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The InChIKey is OLOFEWFUJWFLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)8-3-1-7(2-4-8)10-17-12(5-6-12)9(20-10)11(18)19/h1-4,9H,5-6H2,(H,18,19).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is sourced from PubChem (CID 102408872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).