2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole

C18H17FN2O — CID 71088442

IUPAC2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole
SMILESCCC(C)c1nnc(-c2ccc(-c3cccc(F)c3)cc2)o1
InChIInChI=1S/C18H17FN2O/c1-3-12(2)17-20-21-18(22-17)14-9-7-13(8-10-14)15-5-4-6-16(19)11-15/h4-12H,3H2,1-2H3
InChIKeyMSSLFFVZRMRBBS-UHFFFAOYSA-N
MW296.35 g/mol
LogP5.06
Rot. Bonds4

About 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole

2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole (PubChem CID 71088442) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole
PubChem CID71088442
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole
SMILESCCC(C)c1nnc(-c2ccc(-c3cccc(F)c3)cc2)o1
InChIInChI=1S/C18H17FN2O/c1-3-12(2)17-20-21-18(22-17)14-9-7-13(8-10-14)15-5-4-6-16(19)11-15/h4-12H,3H2,1-2H3
InChIKeyMSSLFFVZRMRBBS-UHFFFAOYSA-N
XLogP5.06
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.35
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046788
1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride
CID 71692413
2-[4-(4-butan-2-ylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522274
1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-1-phenylmethanamine
CID 62164426
2-butan-2-yl-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole
CID 130255049
5-(3-fluorophenyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 69190721
2-[chloro(phenyl)methyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 43245573
2-phenyl-5-(1-phenylpropan-2-yl)-1,3,4-oxadiazole
CID 71004200
2-[3,5-bis[5-(4-butan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-butan-2-ylphenyl)-1,3,4-oxadiazole
CID 59882736
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
3-(3-fluorophenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 8954429
N-[2-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163805

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole (CID 71088442) is 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole is CCC(C)c1nnc(-c2ccc(-c3cccc(F)c3)cc2)o1.
What is the InChIKey of 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is MSSLFFVZRMRBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-3-12(2)17-20-21-18(22-17)14-9-7-13(8-10-14)15-5-4-6-16(19)11-15/h4-12H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole?
2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 296.35 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[4-(3-fluorophenyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71088442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).