2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

C14H18FN3O — CID 81273491

IUPAC2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCc1cc(F)ccc1-c1noc(C(CN)C(C)C)n1
InChIInChI=1S/C14H18FN3O/c1-8(2)12(7-16)14-17-13(18-19-14)11-5-4-10(15)6-9(11)3/h4-6,8,12H,7,16H2,1-3H3
InChIKeyWPBWGMTXBFLSAJ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.88
Rot. Bonds4

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

2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 81273491) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID81273491
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCc1cc(F)ccc1-c1noc(C(CN)C(C)C)n1
InChIInChI=1S/C14H18FN3O/c1-8(2)12(7-16)14-17-13(18-19-14)11-5-4-10(15)6-9(11)3/h4-6,8,12H,7,16H2,1-3H3
InChIKeyWPBWGMTXBFLSAJ-UHFFFAOYSA-N
XLogP2.88
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 107923424
2-amino-1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 81272933
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81272939
2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 79719342
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81273058
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 81261314
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62387398
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 81282056
3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352155
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 81273491) is 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is Cc1cc(F)ccc1-c1noc(C(CN)C(C)C)n1.
What is the InChIKey of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is WPBWGMTXBFLSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-8(2)12(7-16)14-17-13(18-19-14)11-5-4-10(15)6-9(11)3/h4-6,8,12H,7,16H2,1-3H3.
What are the key properties of 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 263.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 81273491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).