(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

C13H15F2N3O — CID 82625186

IUPAC(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C13H15F2N3O/c1-7(2)5-11(16)13-17-12(18-19-13)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5,16H2,1-2H3/t11-/m1/s1
InChIKeyUXCDVQBGBMKQFB-LLVKDONJSA-N
MW267.28 g/mol
LogP3.06
Rot. Bonds4

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

(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 82625186) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID82625186
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(-c2ccc(F)cc2F)no1
InChIInChI=1S/C13H15F2N3O/c1-7(2)5-11(16)13-17-12(18-19-13)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5,16H2,1-2H3/t11-/m1/s1
InChIKeyUXCDVQBGBMKQFB-LLVKDONJSA-N
XLogP3.06
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832706
(1R)-1-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904268
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775541
(1R)-1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94420580
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81492063
1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62387398
3-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43099782
ethyl 3-(2,4-difluorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 67454300
(1S)-3-methyl-1-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104881165
(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904161
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfonylpropan-1-amine
CID 81261314

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 82625186) is (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)C[C@@H](N)c1nc(-c2ccc(F)cc2F)no1.
What is the InChIKey of (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is UXCDVQBGBMKQFB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-7(2)5-11(16)13-17-12(18-19-13)9-4-3-8(14)6-10(9)15/h3-4,6-7,11H,5,16H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 267.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 82625186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).