3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile

C16H18FN3O — CID 106523845

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C16H18FN3O/c1-3-16(2,8-9-18)11-15-19-14(20-21-15)10-12-4-6-13(17)7-5-12/h4-7H,3,8,10-11H2,1-2H3
InChIKeyQGANRHFKWHHLIW-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.67
Rot. Bonds6

About 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (PubChem CID 106523845) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
PubChem CID106523845
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C16H18FN3O/c1-3-16(2,8-9-18)11-15-19-14(20-21-15)10-12-4-6-13(17)7-5-12/h4-7H,3,8,10-11H2,1-2H3
InChIKeyQGANRHFKWHHLIW-UHFFFAOYSA-N
XLogP3.67
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Diphenylmethyl)-1,2,4-oxadiazole-5-acetonitrile
CID 4962192
3-Benzyl-5-(3-phenylpropyl)-1,2,4-oxadiazole
CID 145961274
3-(4-Fluorophenyl)-5-propyl-1,2,4-oxadiazole
CID 3582743
(3R)-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-hydroxyheptanamide
CID 60143273
4-[[(5-Tert-butyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-3-fluorobenzonitrile
CID 45899168
5-(2,2-Dimethylpropyl)-3-phenyl-1,2,4-oxadiazole
CID 6462574
5-(3-Fluoro-2,3-dimethylbutan-2-yl)-3-phenyl-1,2,4-oxadiazole
CID 11425170
1,2,4-Oxadiazole, 5-methyl-3-(phenylmethyl)-
CID 12481940
2-Methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid
CID 70227248
5-Methyl-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 126517190
N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-phenylethanamine
CID 74251170
1-[3-[(3,5-Difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carbonitrile
CID 122142206

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (CID 106523845) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is CCC(C)(CC#N)Cc1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The InChIKey is QGANRHFKWHHLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-3-16(2,8-9-18)11-15-19-14(20-21-15)10-12-4-6-13(17)7-5-12/h4-7H,3,8,10-11H2,1-2H3.
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile has a molecular weight of 287.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is sourced from PubChem (CID 106523845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).