cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid

C9H8F3NO5 — CID 174573657

IUPACcyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1ccon1.O=C(OC1CC1)C(F)(F)F
InChIInChI=1S/C5H5F3O2.C4H3NO3/c6-5(7,8)4(9)10-3-1-2-3;6-4(7)3-1-2-8-5-3/h3H,1-2H2;1-2H,(H,6,7)
InChIKeyKTZPTRPLKPIJFI-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.63
Rot. Bonds2

About cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid

cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid (PubChem CID 174573657) has the molecular formula C9H8F3NO5 and a molecular weight of 267.16 g/mol. Its IUPAC name is cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Namecyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid
PubChem CID174573657
Molecular FormulaC9H8F3NO5
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Namecyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1ccon1.O=C(OC1CC1)C(F)(F)F
InChIInChI=1S/C5H5F3O2.C4H3NO3/c6-5(7,8)4(9)10-3-1-2-3;6-4(7)3-1-2-8-5-3/h3H,1-2H2;1-2H,(H,6,7)
InChIKeyKTZPTRPLKPIJFI-UHFFFAOYSA-N
XLogP1.63
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Isoxazolecarboxylic acid
CID 11286453
Trifluoromethyl 1,2-oxazole-3-carboxylate
CID 154461208
1,2-Oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162333064
1,2-Oxazole-3-carboxylic acid;1-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 174573659
Ethyl 1,2-oxazole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 177712389
3-(Trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 162541465
Cyclopropylmethyl 1,2-oxazole-3-carboxylate
CID 20325095
Propan-2-yl 1,2-oxazole-3-carboxylate
CID 62090709
Formaldehyde;1,2-oxazole-3-carboxylic acid
CID 67075664
1,2-Oxazole-3-carboxylic acid;propan-2-one
CID 68455738
2-Hydroxypropan-2-yl 1,2-oxazole-3-carboxylate
CID 69567236
1,2-Oxazole-3-carboxylic acid;hydrochloride
CID 70588898

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid?
The IUPAC name of cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid (CID 174573657) is cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid?
The canonical SMILES for cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid is O=C(O)c1ccon1.O=C(OC1CC1)C(F)(F)F.
What is the InChIKey of cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid?
The InChIKey is KTZPTRPLKPIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2.C4H3NO3/c6-5(7,8)4(9)10-3-1-2-3;6-4(7)3-1-2-8-5-3/h3H,1-2H2;1-2H,(H,6,7).
What are the key properties of cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid?
cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid has a molecular weight of 267.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2,2,2-trifluoroacetate;1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 174573657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).