3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

C9H12ClF3N2O — CID 103096072

IUPAC3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(CCC(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N2O/c1-2-3-6(10)8-14-7(16-15-8)4-5-9(11,12)13/h6H,2-5H2,1H3
InChIKeyYBSRXMZERCMKBE-UHFFFAOYSA-N
MW256.65 g/mol
LogP3.64
Rot. Bonds5

About 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 103096072) has the molecular formula C9H12ClF3N2O and a molecular weight of 256.65 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID103096072
Molecular FormulaC9H12ClF3N2O
Molecular Weight256.65 g/mol
Exact Mass256.06
IUPAC Name3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(CCC(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N2O/c1-2-3-6(10)8-14-7(16-15-8)4-5-9(11,12)13/h6H,2-5H2,1H3
InChIKeyYBSRXMZERCMKBE-UHFFFAOYSA-N
XLogP3.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 18332323
3-(Chloromethyl)-5-propyl-1,2,4-oxadiazole
CID 21431593
5-Butyl-3-(chloromethyl)-1,2,4-oxadiazole
CID 21431599
5-(Chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
CID 58456730
3-Butyl-5-(chloromethyl)-1,2,4-oxadiazole
CID 16227895
5-(3-Chloropropyl)-3-methyl-1,2,4-oxadiazole
CID 43513466
3-(Chloromethyl)-5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazole
CID 127004912
3-(2-Chloroethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19928664
3-Propan-2-yl-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 20755083
3-Tert-butyl-5-(3,3-difluoropropyl)-1,2,4-oxadiazole
CID 69756774
5-(1,1-Difluoropropyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 89692998
5-(1,1-Difluoropropyl)-3-methyl-1,2,4-oxadiazole
CID 89694409

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 103096072) is 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(CCC(F)(F)F)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is YBSRXMZERCMKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O/c1-2-3-6(10)8-14-7(16-15-8)4-5-9(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 256.65 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103096072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).