4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol

C12H14FN3O2 — CID 136999024

IUPAC4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESCCC[C@H](N)c1nc(-c2ccc(O)c(F)c2)no1
InChIInChI=1S/C12H14FN3O2/c1-2-3-9(14)12-15-11(16-18-12)7-4-5-10(17)8(13)6-7/h4-6,9,17H,2-3,14H2,1H3/t9-/m0/s1
InChIKeyXVWQOXNQRQXWFX-VIFPVBQESA-N
MW251.26 g/mol
LogP2.38
Rot. Bonds4

About 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol

4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol (PubChem CID 136999024) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
PubChem CID136999024
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
SMILESCCC[C@H](N)c1nc(-c2ccc(O)c(F)c2)no1
InChIInChI=1S/C12H14FN3O2/c1-2-3-9(14)12-15-11(16-18-12)7-4-5-10(17)8(13)6-7/h4-6,9,17H,2-3,14H2,1H3/t9-/m0/s1
InChIKeyXVWQOXNQRQXWFX-VIFPVBQESA-N
XLogP2.38
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136809961
4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022
4-[5-(1-amino-2-methoxyethyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810007
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136755763
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
4-[5-[(1S)-1-aminopentyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136718542
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
4-[5-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810172
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The IUPAC name of 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol (CID 136999024) is 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol is CCC[C@H](N)c1nc(-c2ccc(O)c(F)c2)no1.
What is the InChIKey of 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
The InChIKey is XVWQOXNQRQXWFX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-2-3-9(14)12-15-11(16-18-12)7-4-5-10(17)8(13)6-7/h4-6,9,17H,2-3,14H2,1H3/t9-/m0/s1.
What are the key properties of 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol?
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol has a molecular weight of 251.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 136999024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).