methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

C9H9F3N2O3 — CID 79734287

IUPACmethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(CC(F)(F)F)no2)CC1
InChIInChI=1S/C9H9F3N2O3/c1-16-7(15)8(2-3-8)6-13-5(14-17-6)4-9(10,11)12/h2-4H2,1H3
InChIKeyHHSKWYHHAWXDQO-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.38
Rot. Bonds3

About methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 79734287) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID79734287
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Namemethyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2nc(CC(F)(F)F)no2)CC1
InChIInChI=1S/C9H9F3N2O3/c1-16-7(15)8(2-3-8)6-13-5(14-17-6)4-9(10,11)12/h2-4H2,1H3
InChIKeyHHSKWYHHAWXDQO-UHFFFAOYSA-N
XLogP1.38
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Lithium(1+) 1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylate
CID 165979194
1-(3-Methyl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 82413429
2-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)-2,2-difluoroacetic acid
CID 156468889
Methyl 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanoate
CID 167077871
3-Ethyl-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole
CID 167263791
Methyl 2-[3-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 177183362
1,1,1-Trifluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344922
1,1-Difluoro-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345053
3-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345249
1,1,1-Trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346367
1,1-Difluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346492
3-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-1,1-difluoropropan-2-one
CID 63346499

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate (CID 79734287) is methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2nc(CC(F)(F)F)no2)CC1.
What is the InChIKey of methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is HHSKWYHHAWXDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-16-7(15)8(2-3-8)6-13-5(14-17-6)4-9(10,11)12/h2-4H2,1H3.
What are the key properties of methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 250.18 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79734287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).