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

C14H18FN3O2 — CID 82626741

IUPAC(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOc1ccc(-c2noc([C@H](N)CC(C)C)n2)cc1F
InChIInChI=1S/C14H18FN3O2/c1-8(2)6-11(16)14-17-13(18-20-14)9-4-5-12(19-3)10(15)7-9/h4-5,7-8,11H,6,16H2,1-3H3/t11-/m1/s1
InChIKeyCQGBHOUMTZBKGS-LLVKDONJSA-N
MW279.32 g/mol
LogP2.93
Rot. Bonds5

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

(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 82626741) has the molecular formula C14H18FN3O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID82626741
Molecular FormulaC14H18FN3O2
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCOc1ccc(-c2noc([C@H](N)CC(C)C)n2)cc1F
InChIInChI=1S/C14H18FN3O2/c1-8(2)6-11(16)14-17-13(18-20-14)9-4-5-12(19-3)10(15)7-9/h4-5,7-8,11H,6,16H2,1-3H3/t11-/m1/s1
InChIKeyCQGBHOUMTZBKGS-LLVKDONJSA-N
XLogP2.93
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine with MolForge

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Related Compounds

1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 56770588
(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832706
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81492063
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
(1S)-3-methyl-1-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104881165
4-[5-(1-amino-2-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810007
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-1-amine
CID 107922504
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775541
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82625186
(1R)-1-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904268
(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 82626741) is (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is COc1ccc(-c2noc([C@H](N)CC(C)C)n2)cc1F.
What is the InChIKey of (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is CQGBHOUMTZBKGS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-8(2)6-11(16)14-17-13(18-20-14)9-4-5-12(19-3)10(15)7-9/h4-5,7-8,11H,6,16H2,1-3H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 279.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 82626741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).