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

C14H18FN3O — CID 65222625

IUPAC2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H18FN3O/c1-9(2)12(8-16)14-17-13(18-19-14)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3
InChIKeyYZMHRVXTIDNQHC-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.50
Rot. Bonds5

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

2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 65222625) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID65222625
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H18FN3O/c1-9(2)12(8-16)14-17-13(18-19-14)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3
InChIKeyYZMHRVXTIDNQHC-UHFFFAOYSA-N
XLogP2.50
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346122
3-methyl-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222594
2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 79719342
3-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222613
(1R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93259654
3-methyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 79953254
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65221685
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81273491
[6-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 81090077
3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347122
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 107923424
(1R)-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 93259640

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 65222625) is 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)C(CN)c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is YZMHRVXTIDNQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-9(2)12(8-16)14-17-13(18-19-14)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 263.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 65222625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).