5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal

C11H13F3N2O2 — CID 167077867

IUPAC5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal
SMILESO=CCCCCc1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)10(5-6-10)9-15-8(16-18-9)4-2-1-3-7-17/h7H,1-6H2
InChIKeyLVMCZFUDKVVEFE-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.58
Rot. Bonds6

About 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal

5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal (PubChem CID 167077867) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal.

Molecular Properties

Compound Name5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal
PubChem CID167077867
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal
SMILESO=CCCCCc1noc(C2(C(F)(F)F)CC2)n1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)10(5-6-10)9-15-8(16-18-9)4-2-1-3-7-17/h7H,1-6H2
InChIKeyLVMCZFUDKVVEFE-UHFFFAOYSA-N
XLogP2.58
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal?
The IUPAC name of 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal (CID 167077867) is 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal.
What is the SMILES notation for 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal?
The canonical SMILES for 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal is O=CCCCCc1noc(C2(C(F)(F)F)CC2)n1.
What is the InChIKey of 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal?
The InChIKey is LVMCZFUDKVVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)10(5-6-10)9-15-8(16-18-9)4-2-1-3-7-17/h7H,1-6H2.
What are the key properties of 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal?
5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal has a molecular weight of 262.23 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentanal is sourced from PubChem (CID 167077867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).